2-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-5-methoxybenzoic acid

C13H10Cl2N2O4 — CID 115410909

IUPAC2-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-5-methoxybenzoic acid
SMILESCOc1ccc(NC(=O)c2cc(Cl)c(Cl)[nH]2)c(C(=O)O)c1
InChIInChI=1S/C13H10Cl2N2O4/c1-21-6-2-3-9(7(4-6)13(19)20)17-12(18)10-5-8(14)11(15)16-10/h2-5,16H,1H3,(H,17,18)(H,19,20)
InChIKeyLJCIWVYFCPADPP-UHFFFAOYSA-N
MW329.14 g/mol
LogP3.28
Rot. Bonds4

About 2-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-5-methoxybenzoic acid

2-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-5-methoxybenzoic acid (PubChem CID 115410909) has the molecular formula C13H10Cl2N2O4 and a molecular weight of 329.14 g/mol. Its IUPAC name is 2-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-5-methoxybenzoic acid.

Molecular Properties

Compound Name2-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-5-methoxybenzoic acid
PubChem CID115410909
Molecular FormulaC13H10Cl2N2O4
Molecular Weight329.14 g/mol
Exact Mass328.00
IUPAC Name2-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-5-methoxybenzoic acid
SMILESCOc1ccc(NC(=O)c2cc(Cl)c(Cl)[nH]2)c(C(=O)O)c1
InChIInChI=1S/C13H10Cl2N2O4/c1-21-6-2-3-9(7(4-6)13(19)20)17-12(18)10-5-8(14)11(15)16-10/h2-5,16H,1H3,(H,17,18)(H,19,20)
InChIKeyLJCIWVYFCPADPP-UHFFFAOYSA-N
XLogP3.28
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.14
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

5-methoxy-2-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]benzoic acid
CID 115410954
5-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-2,4-difluorobenzoic acid
CID 60828597
2-[(5-chlorothiophene-2-carbonyl)amino]-5-methoxybenzoic acid
CID 78980996
2-[(5-chloropyridine-2-carbonyl)amino]-5-methoxybenzoic acid
CID 115410990
2-chloro-4-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]benzoic acid
CID 61398560
5-methoxy-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]benzoic acid
CID 78980914
2-[(3-hydroxybenzoyl)amino]-5-methoxybenzoic acid
CID 115410948
4-chloro-2-[(4-methoxybenzoyl)amino]-5-methylbenzoic acid
CID 46916164
2-[(2-bromofuran-3-carbonyl)amino]-5-methoxybenzoic acid
CID 106851150
5-methoxy-2-(phenoxycarbonylamino)benzoic acid
CID 115411200
2-chloro-N-(2,4-dimethoxyphenyl)benzamide
CID 722324
2-(diethylcarbamoylamino)-5-methoxybenzoic acid
CID 113304987

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-5-methoxybenzoic acid?
The IUPAC name of 2-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-5-methoxybenzoic acid (CID 115410909) is 2-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-5-methoxybenzoic acid.
What is the SMILES notation for 2-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-5-methoxybenzoic acid?
The canonical SMILES for 2-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-5-methoxybenzoic acid is COc1ccc(NC(=O)c2cc(Cl)c(Cl)[nH]2)c(C(=O)O)c1.
What is the InChIKey of 2-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-5-methoxybenzoic acid?
The InChIKey is LJCIWVYFCPADPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2N2O4/c1-21-6-2-3-9(7(4-6)13(19)20)17-12(18)10-5-8(14)11(15)16-10/h2-5,16H,1H3,(H,17,18)(H,19,20).
What are the key properties of 2-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-5-methoxybenzoic acid?
2-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-5-methoxybenzoic acid has a molecular weight of 329.14 g/mol, XLogP of 3.28, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-5-methoxybenzoic acid is sourced from PubChem (CID 115410909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).