4-chloropyridine-2-carboxylic acid;bis(methyl 4-aminopyridine-2-carboxylate);methyl 4-azidopyridine-2-carboxylate;methyl 4-chloropyridine-2-carboxylate

C34H32Cl2N10O10 — CID 160844891

IUPAC4-chloropyridine-2-carboxylic acid;bis(methyl 4-aminopyridine-2-carboxylate);methyl 4-azidopyridine-2-carboxylate;methyl 4-chloropyridine-2-carboxylate
SMILESCOC(=O)c1cc(Cl)ccn1.COC(=O)c1cc(N)ccn1.COC(=O)c1cc(N)ccn1.COC(=O)c1cc(N=[N+]=[N-])ccn1.O=C(O)c1cc(Cl)ccn1
InChIInChI=1S/C7H6ClNO2.C7H6N4O2.2C7H8N2O2.C6H4ClNO2/c1-11-7(10)6-4-5(8)2-3-9-6;1-13-7(12)6-4-5(10-11-8)2-3-9-6;2*1-11-7(10)6-4-5(8)2-3-9-6;7-4-1-2-8-5(3-4)6(9)10/h2-4H,1H3;2-4H,1H3;2*2-4H,1H3,(H2,8,9);1-3H,(H,9,10)
InChIKeySIMYOJPARWHYOH-UHFFFAOYSA-N
MW811.60 g/mol
LogP5.67
Rot. Bonds6

About 4-chloropyridine-2-carboxylic acid;bis(methyl 4-aminopyridine-2-carboxylate);methyl 4-azidopyridine-2-carboxylate;methyl 4-chloropyridine-2-carboxylate

4-chloropyridine-2-carboxylic acid;bis(methyl 4-aminopyridine-2-carboxylate);methyl 4-azidopyridine-2-carboxylate;methyl 4-chloropyridine-2-carboxylate (PubChem CID 160844891) has the molecular formula C34H32Cl2N10O10 and a molecular weight of 811.60 g/mol. Its IUPAC name is 4-chloropyridine-2-carboxylic acid;bis(methyl 4-aminopyridine-2-carboxylate);methyl 4-azidopyridine-2-carboxylate;methyl 4-chloropyridine-2-carboxylate.

Molecular Properties

Compound Name4-chloropyridine-2-carboxylic acid;bis(methyl 4-aminopyridine-2-carboxylate);methyl 4-azidopyridine-2-carboxylate;methyl 4-chloropyridine-2-carboxylate
PubChem CID160844891
Molecular FormulaC34H32Cl2N10O10
Molecular Weight811.60 g/mol
Exact Mass810.17
IUPAC Name4-chloropyridine-2-carboxylic acid;bis(methyl 4-aminopyridine-2-carboxylate);methyl 4-azidopyridine-2-carboxylate;methyl 4-chloropyridine-2-carboxylate
SMILESCOC(=O)c1cc(Cl)ccn1.COC(=O)c1cc(N)ccn1.COC(=O)c1cc(N)ccn1.COC(=O)c1cc(N=[N+]=[N-])ccn1.O=C(O)c1cc(Cl)ccn1
InChIInChI=1S/C7H6ClNO2.C7H6N4O2.2C7H8N2O2.C6H4ClNO2/c1-11-7(10)6-4-5(8)2-3-9-6;1-13-7(12)6-4-5(10-11-8)2-3-9-6;2*1-11-7(10)6-4-5(8)2-3-9-6;7-4-1-2-8-5(3-4)6(9)10/h2-4H,1H3;2-4H,1H3;2*2-4H,1H3,(H2,8,9);1-3H,(H,9,10)
InChIKeySIMYOJPARWHYOH-UHFFFAOYSA-N
XLogP5.67
TPSA307.75 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500811.60
LogP ≤ 55.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

Picolinate methyl 4-amino-3,6-dichloropicolinate
CID 118125617
dichloromethane;2-N,6-N-dipyridin-4-ylpyridine-2,6-dicarboxamide;methane;pyridin-4-amine;pyridine-2,6-dicarbonyl chloride;pyridine-2,6-dicarboxylic acid;thionyl dichloride
CID 157105618
Bis(carbon dioxide);6-[[3-[(6-carboxy-2-pyridinyl)methyl]-9-(pyridin-2-ylmethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]methyl]pyridine-2-carboxylic acid;6-[[3-[(6-methoxycarbonyl-2-pyridinyl)methyl]-9-[(6-methyl-2-pyridinyl)methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]methyl]pyridine-2-carboxylic acid;methyl 6-(chloromethyl)pyridine-2-carboxylate;molybdenum;3,9,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-triene
CID 157196396
4-Chloropyridine-2-carboxylic acid;methyl 4-aminopyridine-2-carboxylate;methyl 4-azidopyridine-2-carboxylate;methyl 4-chloropyridine-2-carboxylate
CID 157622579
4-chloro-N-methylpyridine-2-carboxamide;methane;methyl 4-chloropyridine-2-carboxylate;molecular nitrogen;pyridine-2-carboxylic acid
CID 158018653
6-Chloro-3-methylpyridine-2-carboxylic acid;methyl 6-chloro-3-methylpyridine-2-carboxylate;methyl 3-methyl-1-oxidopyridin-1-ium-2-carboxylate;methyl 3-methylpyridine-2-carboxylate
CID 158357458
4-chloro-N-methylpyridine-2-carboxamide;4-chloropyridine-2-carbonyl chloride;methanol;methyl 4-chloropyridine-2-carboxylate;pyridine-2-carboxylic acid;thionyl dichloride
CID 158387624
4-chloro-N-methylpyridine-2-carboxamide;methyl 4-chloropyridine-2-carboxylate;N-methylmethanamine;pyridine-2-carboxylic acid
CID 158575382
bis(N-hydroxy-4-morpholin-4-ylpyridine-2-carboxamide);N-[(2-methylpropan-2-yl)oxy]-4-morpholin-4-ylpyridine-2-carboxamide;4-morpholin-4-ylpyridine-2-carboxylic acid;hydrochloride
CID 158593652
6-Chloro-3-methylpyridine-2-carboxylic acid;ethyl 4-[(6-chloro-3-methylpyridine-2-carbonyl)amino]-3,5-dimethylpyridine-2-carboxylate;ethyl 4-[[6-[3-(hydroxymethyl)phenyl]-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylpyridine-2-carboxylate;4-[[6-[3-(hydroxymethyl)phenyl]-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylpyridine-2-carboxylic acid
CID 158975493
Methyl 4-chloropyridine-2-carboxylate;piperidine;4-piperidin-1-ylpyridine-2-carboxylic acid
CID 159224507
4-aminopyridine-2-carbaldehyde;(4-amino-2-pyridinyl)methanol;methyl 4-aminopyridine-2-carboxylate;2-[[(3S)-3-methylmorpholin-4-yl]methyl]pyridin-4-amine
CID 159384885

Frequently Asked Questions

What is the IUPAC name of 4-chloropyridine-2-carboxylic acid;bis(methyl 4-aminopyridine-2-carboxylate);methyl 4-azidopyridine-2-carboxylate;methyl 4-chloropyridine-2-carboxylate?
The IUPAC name of 4-chloropyridine-2-carboxylic acid;bis(methyl 4-aminopyridine-2-carboxylate);methyl 4-azidopyridine-2-carboxylate;methyl 4-chloropyridine-2-carboxylate (CID 160844891) is 4-chloropyridine-2-carboxylic acid;bis(methyl 4-aminopyridine-2-carboxylate);methyl 4-azidopyridine-2-carboxylate;methyl 4-chloropyridine-2-carboxylate.
What is the SMILES notation for 4-chloropyridine-2-carboxylic acid;bis(methyl 4-aminopyridine-2-carboxylate);methyl 4-azidopyridine-2-carboxylate;methyl 4-chloropyridine-2-carboxylate?
The canonical SMILES for 4-chloropyridine-2-carboxylic acid;bis(methyl 4-aminopyridine-2-carboxylate);methyl 4-azidopyridine-2-carboxylate;methyl 4-chloropyridine-2-carboxylate is COC(=O)c1cc(Cl)ccn1.COC(=O)c1cc(N)ccn1.COC(=O)c1cc(N)ccn1.COC(=O)c1cc(N=[N+]=[N-])ccn1.O=C(O)c1cc(Cl)ccn1.
What is the InChIKey of 4-chloropyridine-2-carboxylic acid;bis(methyl 4-aminopyridine-2-carboxylate);methyl 4-azidopyridine-2-carboxylate;methyl 4-chloropyridine-2-carboxylate?
The InChIKey is SIMYOJPARWHYOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClNO2.C7H6N4O2.2C7H8N2O2.C6H4ClNO2/c1-11-7(10)6-4-5(8)2-3-9-6;1-13-7(12)6-4-5(10-11-8)2-3-9-6;2*1-11-7(10)6-4-5(8)2-3-9-6;7-4-1-2-8-5(3-4)6(9)10/h2-4H,1H3;2-4H,1H3;2*2-4H,1H3,(H2,8,9);1-3H,(H,9,10).
What are the key properties of 4-chloropyridine-2-carboxylic acid;bis(methyl 4-aminopyridine-2-carboxylate);methyl 4-azidopyridine-2-carboxylate;methyl 4-chloropyridine-2-carboxylate?
4-chloropyridine-2-carboxylic acid;bis(methyl 4-aminopyridine-2-carboxylate);methyl 4-azidopyridine-2-carboxylate;methyl 4-chloropyridine-2-carboxylate has a molecular weight of 811.60 g/mol, XLogP of 5.67, 6 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloropyridine-2-carboxylic acid;bis(methyl 4-aminopyridine-2-carboxylate);methyl 4-azidopyridine-2-carboxylate;methyl 4-chloropyridine-2-carboxylate is sourced from PubChem (CID 160844891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).