2-[bis(cyanomethyl)amino]-6-chloropyridine-4-carboxylic acid

C10H7ClN4O2 — CID 43166592

IUPAC2-[bis(cyanomethyl)amino]-6-chloropyridine-4-carboxylic acid
SMILESN#CCN(CC#N)c1cc(C(=O)O)cc(Cl)n1
InChIInChI=1S/C10H7ClN4O2/c11-8-5-7(10(16)17)6-9(14-8)15(3-1-12)4-2-13/h5-6H,3-4H2,(H,16,17)
InChIKeyRQMDMCWLGSTUOY-UHFFFAOYSA-N
MW250.64 g/mol
LogP1.29
Rot. Bonds4

About 2-[bis(cyanomethyl)amino]-6-chloropyridine-4-carboxylic acid

2-[bis(cyanomethyl)amino]-6-chloropyridine-4-carboxylic acid (PubChem CID 43166592) has the molecular formula C10H7ClN4O2 and a molecular weight of 250.64 g/mol. Its IUPAC name is 2-[bis(cyanomethyl)amino]-6-chloropyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[bis(cyanomethyl)amino]-6-chloropyridine-4-carboxylic acid
PubChem CID43166592
Molecular FormulaC10H7ClN4O2
Molecular Weight250.64 g/mol
Exact Mass250.03
IUPAC Name2-[bis(cyanomethyl)amino]-6-chloropyridine-4-carboxylic acid
SMILESN#CCN(CC#N)c1cc(C(=O)O)cc(Cl)n1
InChIInChI=1S/C10H7ClN4O2/c11-8-5-7(10(16)17)6-9(14-8)15(3-1-12)4-2-13/h5-6H,3-4H2,(H,16,17)
InChIKeyRQMDMCWLGSTUOY-UHFFFAOYSA-N
XLogP1.29
TPSA101.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.64
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

2,6-dichloropyridine-4-carboxylic acid;iron
CID 174504494
2-chloro-6-[methyl(methylsulfanyl)amino]pyridine-4-carboxylic acid
CID 143234511
2-chloro-6-[methyl(2-methylsulfonylethyl)amino]pyridine-4-carboxylic acid
CID 79858550
2-[acetyl(prop-2-enyl)amino]-6-chloropyridine-4-carboxylic acid
CID 86620480
4-[bis(cyanomethyl)amino]-3,5-difluorobenzoic acid
CID 63076329
2-chloro-6-[2-methylpropyl(propan-2-yl)amino]pyridine-4-carboxylic acid
CID 55000783
2-[(6-chloro-2-pyridinyl)-(cyanomethyl)amino]acetonitrile
CID 63588583
2-[benzyl(methyl)amino]-6-chloropyridine-4-carboxylic acid
CID 43343644
2-chloro-6-(1-cyanocyclopropyl)pyridine-4-carboxylic acid
CID 166162271
2-chloro-6-(2-cyanopropan-2-yl)pyridine-4-carboxylic acid
CID 156832623
2-chloro-6-[cyclohexylmethyl(methyl)amino]pyridine-4-carboxylic acid
CID 61446979
2-chloro-6-[(2-chlorophenyl)methyl-methylamino]pyridine-4-carboxylic acid
CID 61417393

Frequently Asked Questions

What is the IUPAC name of 2-[bis(cyanomethyl)amino]-6-chloropyridine-4-carboxylic acid?
The IUPAC name of 2-[bis(cyanomethyl)amino]-6-chloropyridine-4-carboxylic acid (CID 43166592) is 2-[bis(cyanomethyl)amino]-6-chloropyridine-4-carboxylic acid.
What is the SMILES notation for 2-[bis(cyanomethyl)amino]-6-chloropyridine-4-carboxylic acid?
The canonical SMILES for 2-[bis(cyanomethyl)amino]-6-chloropyridine-4-carboxylic acid is N#CCN(CC#N)c1cc(C(=O)O)cc(Cl)n1.
What is the InChIKey of 2-[bis(cyanomethyl)amino]-6-chloropyridine-4-carboxylic acid?
The InChIKey is RQMDMCWLGSTUOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClN4O2/c11-8-5-7(10(16)17)6-9(14-8)15(3-1-12)4-2-13/h5-6H,3-4H2,(H,16,17).
What are the key properties of 2-[bis(cyanomethyl)amino]-6-chloropyridine-4-carboxylic acid?
2-[bis(cyanomethyl)amino]-6-chloropyridine-4-carboxylic acid has a molecular weight of 250.64 g/mol, XLogP of 1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(cyanomethyl)amino]-6-chloropyridine-4-carboxylic acid is sourced from PubChem (CID 43166592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).