1-benzyl-5-carbamoyl-3-chloro-6-iminopyridine-2-carboxylic acid

C14H12ClN3O3 — CID 689313

IUPAC1-benzyl-5-carbamoyl-3-chloro-6-iminopyridine-2-carboxylic acid
SMILES[H]/N=c1\c(C(N)=O)cc(Cl)c(C(=O)O)n1Cc1ccccc1
InChIInChI=1S/C14H12ClN3O3/c15-10-6-9(13(17)19)12(16)18(11(10)14(20)21)7-8-4-2-1-3-5-8/h1-6,16H,7H2,(H2,17,19)(H,20,21)/b16-12+
InChIKeyRFGQRUGAUVVGDW-FOWTUZBSSA-N
MW305.72 g/mol
LogP1.47
Rot. Bonds4

About 1-benzyl-5-carbamoyl-3-chloro-6-iminopyridine-2-carboxylic acid

1-benzyl-5-carbamoyl-3-chloro-6-iminopyridine-2-carboxylic acid (PubChem CID 689313) has the molecular formula C14H12ClN3O3 and a molecular weight of 305.72 g/mol. Its IUPAC name is 1-benzyl-5-carbamoyl-3-chloro-6-iminopyridine-2-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-5-carbamoyl-3-chloro-6-iminopyridine-2-carboxylic acid
PubChem CID689313
Molecular FormulaC14H12ClN3O3
Molecular Weight305.72 g/mol
Exact Mass305.06
IUPAC Name1-benzyl-5-carbamoyl-3-chloro-6-iminopyridine-2-carboxylic acid
SMILES[H]/N=c1\c(C(N)=O)cc(Cl)c(C(=O)O)n1Cc1ccccc1
InChIInChI=1S/C14H12ClN3O3/c15-10-6-9(13(17)19)12(16)18(11(10)14(20)21)7-8-4-2-1-3-5-8/h1-6,16H,7H2,(H2,17,19)(H,20,21)/b16-12+
InChIKeyRFGQRUGAUVVGDW-FOWTUZBSSA-N
XLogP1.47
TPSA109.17 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.72
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-carbamoyl-3-chloro-6-iminopyridine-2-carboxylic acid?
The IUPAC name of 1-benzyl-5-carbamoyl-3-chloro-6-iminopyridine-2-carboxylic acid (CID 689313) is 1-benzyl-5-carbamoyl-3-chloro-6-iminopyridine-2-carboxylic acid.
What is the SMILES notation for 1-benzyl-5-carbamoyl-3-chloro-6-iminopyridine-2-carboxylic acid?
The canonical SMILES for 1-benzyl-5-carbamoyl-3-chloro-6-iminopyridine-2-carboxylic acid is [H]/N=c1\c(C(N)=O)cc(Cl)c(C(=O)O)n1Cc1ccccc1.
What is the InChIKey of 1-benzyl-5-carbamoyl-3-chloro-6-iminopyridine-2-carboxylic acid?
The InChIKey is RFGQRUGAUVVGDW-FOWTUZBSSA-N. The full InChI is InChI=1S/C14H12ClN3O3/c15-10-6-9(13(17)19)12(16)18(11(10)14(20)21)7-8-4-2-1-3-5-8/h1-6,16H,7H2,(H2,17,19)(H,20,21)/b16-12+.
What are the key properties of 1-benzyl-5-carbamoyl-3-chloro-6-iminopyridine-2-carboxylic acid?
1-benzyl-5-carbamoyl-3-chloro-6-iminopyridine-2-carboxylic acid has a molecular weight of 305.72 g/mol, XLogP of 1.47, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-carbamoyl-3-chloro-6-iminopyridine-2-carboxylic acid is sourced from PubChem (CID 689313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).