methyl 1-(2-chloro-5-nitropyridine-4-carbonyl)pyrrolidine-3-carboxylate

C12H12ClN3O5 — CID 103733033

IUPACmethyl 1-(2-chloro-5-nitropyridine-4-carbonyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(C(=O)c2cc(Cl)ncc2[N+](=O)[O-])C1
InChIInChI=1S/C12H12ClN3O5/c1-21-12(18)7-2-3-15(6-7)11(17)8-4-10(13)14-5-9(8)16(19)20/h4-5,7H,2-3,6H2,1H3
InChIKeyMCGNHKGCGDRQCH-UHFFFAOYSA-N
MW313.70 g/mol
LogP1.28
Rot. Bonds3

About methyl 1-(2-chloro-5-nitropyridine-4-carbonyl)pyrrolidine-3-carboxylate

methyl 1-(2-chloro-5-nitropyridine-4-carbonyl)pyrrolidine-3-carboxylate (PubChem CID 103733033) has the molecular formula C12H12ClN3O5 and a molecular weight of 313.70 g/mol. Its IUPAC name is methyl 1-(2-chloro-5-nitropyridine-4-carbonyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-chloro-5-nitropyridine-4-carbonyl)pyrrolidine-3-carboxylate
PubChem CID103733033
Molecular FormulaC12H12ClN3O5
Molecular Weight313.70 g/mol
Exact Mass313.05
IUPAC Namemethyl 1-(2-chloro-5-nitropyridine-4-carbonyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(C(=O)c2cc(Cl)ncc2[N+](=O)[O-])C1
InChIInChI=1S/C12H12ClN3O5/c1-21-12(18)7-2-3-15(6-7)11(17)8-4-10(13)14-5-9(8)16(19)20/h4-5,7H,2-3,6H2,1H3
InChIKeyMCGNHKGCGDRQCH-UHFFFAOYSA-N
XLogP1.28
TPSA102.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.70
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 1-(2-chloro-5-nitropyridine-4-carbonyl)pyrrolidine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

azocan-1-yl-(2-chloro-5-nitro-4-pyridinyl)methanone
CID 103732324
(2-chloro-5-nitro-4-pyridinyl)-[4-(methoxymethyl)piperidin-1-yl]methanone
CID 103733728
methyl 1-(2-nitrobenzoyl)pyrrolidine-3-carboxylate
CID 47340240
(2-chloro-5-nitro-4-pyridinyl)-(2,6-dimethylthiomorpholin-4-yl)methanone
CID 103734032
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(2-chloro-5-nitro-4-pyridinyl)methanone
CID 103733605
(2-chloro-5-nitro-4-pyridinyl)-(2-methylpiperidin-1-yl)methanone
CID 103730785
(2-chloro-5-nitro-4-pyridinyl)-(3,6-dihydro-2H-pyridin-1-yl)methanone
CID 113356775
(2-chloro-5-nitro-4-pyridinyl)-(3,3-dimethylpyrrolidin-1-yl)methanone
CID 113251152
methyl 1-(4-bromo-3-nitrobenzoyl)pyrrolidine-3-carboxylate
CID 78985801
methyl 1-(4-methyl-3,5-dinitrobenzoyl)piperidine-3-carboxylate
CID 108731347
methyl (3S)-1-(4-chloro-6-methylpyridine-3-carbonyl)piperidine-3-carboxylate
CID 103893902
(2-chloro-5-nitro-4-pyridinyl)-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone
CID 103749637

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-chloro-5-nitropyridine-4-carbonyl)pyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-(2-chloro-5-nitropyridine-4-carbonyl)pyrrolidine-3-carboxylate (CID 103733033) is methyl 1-(2-chloro-5-nitropyridine-4-carbonyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-(2-chloro-5-nitropyridine-4-carbonyl)pyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-(2-chloro-5-nitropyridine-4-carbonyl)pyrrolidine-3-carboxylate is COC(=O)C1CCN(C(=O)c2cc(Cl)ncc2[N+](=O)[O-])C1.
What is the InChIKey of methyl 1-(2-chloro-5-nitropyridine-4-carbonyl)pyrrolidine-3-carboxylate?
The InChIKey is MCGNHKGCGDRQCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O5/c1-21-12(18)7-2-3-15(6-7)11(17)8-4-10(13)14-5-9(8)16(19)20/h4-5,7H,2-3,6H2,1H3.
What are the key properties of methyl 1-(2-chloro-5-nitropyridine-4-carbonyl)pyrrolidine-3-carboxylate?
methyl 1-(2-chloro-5-nitropyridine-4-carbonyl)pyrrolidine-3-carboxylate has a molecular weight of 313.70 g/mol, XLogP of 1.28, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-chloro-5-nitropyridine-4-carbonyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 103733033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).