4-[[(3,6-dichloropyridine-2-carbonyl)amino]methyl]benzoic acid

C14H10Cl2N2O3 — CID 103602653

IUPAC4-[[(3,6-dichloropyridine-2-carbonyl)amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)c2nc(Cl)ccc2Cl)cc1
InChIInChI=1S/C14H10Cl2N2O3/c15-10-5-6-11(16)18-12(10)13(19)17-7-8-1-3-9(4-2-8)14(20)21/h1-6H,7H2,(H,17,19)(H,20,21)
InChIKeyVPKZXNVMCNRMKW-UHFFFAOYSA-N
MW325.15 g/mol
LogP3.02
Rot. Bonds4

About 4-[[(3,6-dichloropyridine-2-carbonyl)amino]methyl]benzoic acid

4-[[(3,6-dichloropyridine-2-carbonyl)amino]methyl]benzoic acid (PubChem CID 103602653) has the molecular formula C14H10Cl2N2O3 and a molecular weight of 325.15 g/mol. Its IUPAC name is 4-[[(3,6-dichloropyridine-2-carbonyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(3,6-dichloropyridine-2-carbonyl)amino]methyl]benzoic acid
PubChem CID103602653
Molecular FormulaC14H10Cl2N2O3
Molecular Weight325.15 g/mol
Exact Mass324.01
IUPAC Name4-[[(3,6-dichloropyridine-2-carbonyl)amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)c2nc(Cl)ccc2Cl)cc1
InChIInChI=1S/C14H10Cl2N2O3/c15-10-5-6-11(16)18-12(10)13(19)17-7-8-1-3-9(4-2-8)14(20)21/h1-6H,7H2,(H,17,19)(H,20,21)
InChIKeyVPKZXNVMCNRMKW-UHFFFAOYSA-N
XLogP3.02
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.15
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,6-dichloro-N-[(4-cyanophenyl)methyl]pyridine-2-carboxamide
CID 60736617
3,6-dichloro-N-[[4-(dimethylamino)phenyl]methyl]pyridine-2-carboxamide
CID 26819882
4-[(3,6-dichloropyridine-2-carbonyl)amino]benzoic acid
CID 45426688
6-amino-N-[(4-bromophenyl)methyl]-3-chloropyridine-2-carboxamide
CID 62156376
3,6-dichloropyridine-2-carbohydrazide
CID 45278328
3,6-dichloro-N-(2-hydroxyethyl)pyridine-2-carboxamide
CID 60692450
4-(benzamidomethyl)benzoic acid
CID 10879683
3,4-dichloro-N-[(4-methoxyphenyl)methyl]benzamide
CID 789214
3,6-dichloro-N-(1H-pyrazol-5-ylmethyl)pyridine-2-carboxamide
CID 47285902
3,6-dichloro-N-(3-phenylpropyl)pyridine-2-carboxamide
CID 26518394
3-[(3,6-dichloropyridine-2-carbonyl)amino]-4-fluorobenzoic acid
CID 60748759
3,6-dichloro-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]pyridine-2-carboxamide
CID 39516427

Frequently Asked Questions

What is the IUPAC name of 4-[[(3,6-dichloropyridine-2-carbonyl)amino]methyl]benzoic acid?
The IUPAC name of 4-[[(3,6-dichloropyridine-2-carbonyl)amino]methyl]benzoic acid (CID 103602653) is 4-[[(3,6-dichloropyridine-2-carbonyl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(3,6-dichloropyridine-2-carbonyl)amino]methyl]benzoic acid?
The canonical SMILES for 4-[[(3,6-dichloropyridine-2-carbonyl)amino]methyl]benzoic acid is O=C(O)c1ccc(CNC(=O)c2nc(Cl)ccc2Cl)cc1.
What is the InChIKey of 4-[[(3,6-dichloropyridine-2-carbonyl)amino]methyl]benzoic acid?
The InChIKey is VPKZXNVMCNRMKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2N2O3/c15-10-5-6-11(16)18-12(10)13(19)17-7-8-1-3-9(4-2-8)14(20)21/h1-6H,7H2,(H,17,19)(H,20,21).
What are the key properties of 4-[[(3,6-dichloropyridine-2-carbonyl)amino]methyl]benzoic acid?
4-[[(3,6-dichloropyridine-2-carbonyl)amino]methyl]benzoic acid has a molecular weight of 325.15 g/mol, XLogP of 3.02, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3,6-dichloropyridine-2-carbonyl)amino]methyl]benzoic acid is sourced from PubChem (CID 103602653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).