3,6-dichloro-2-[(1-ethylpyrrole-2-carbonyl)amino]benzoic acid

C14H12Cl2N2O3 — CID 107047837

IUPAC3,6-dichloro-2-[(1-ethylpyrrole-2-carbonyl)amino]benzoic acid
SMILESCCn1cccc1C(=O)Nc1c(Cl)ccc(Cl)c1C(=O)O
InChIInChI=1S/C14H12Cl2N2O3/c1-2-18-7-3-4-10(18)13(19)17-12-9(16)6-5-8(15)11(12)14(20)21/h3-7H,2H2,1H3,(H,17,19)(H,20,21)
InChIKeyRKLUAMGXZUBYNZ-UHFFFAOYSA-N
MW327.17 g/mol
LogP3.77
Rot. Bonds4

About 3,6-dichloro-2-[(1-ethylpyrrole-2-carbonyl)amino]benzoic acid

3,6-dichloro-2-[(1-ethylpyrrole-2-carbonyl)amino]benzoic acid (PubChem CID 107047837) has the molecular formula C14H12Cl2N2O3 and a molecular weight of 327.17 g/mol. Its IUPAC name is 3,6-dichloro-2-[(1-ethylpyrrole-2-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name3,6-dichloro-2-[(1-ethylpyrrole-2-carbonyl)amino]benzoic acid
PubChem CID107047837
Molecular FormulaC14H12Cl2N2O3
Molecular Weight327.17 g/mol
Exact Mass326.02
IUPAC Name3,6-dichloro-2-[(1-ethylpyrrole-2-carbonyl)amino]benzoic acid
SMILESCCn1cccc1C(=O)Nc1c(Cl)ccc(Cl)c1C(=O)O
InChIInChI=1S/C14H12Cl2N2O3/c1-2-18-7-3-4-10(18)13(19)17-12-9(16)6-5-8(15)11(12)14(20)21/h3-7H,2H2,1H3,(H,17,19)(H,20,21)
InChIKeyRKLUAMGXZUBYNZ-UHFFFAOYSA-N
XLogP3.77
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.17
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-2-[(1-ethylpyrrole-2-carbonyl)amino]benzoic acid?
The IUPAC name of 3,6-dichloro-2-[(1-ethylpyrrole-2-carbonyl)amino]benzoic acid (CID 107047837) is 3,6-dichloro-2-[(1-ethylpyrrole-2-carbonyl)amino]benzoic acid.
What is the SMILES notation for 3,6-dichloro-2-[(1-ethylpyrrole-2-carbonyl)amino]benzoic acid?
The canonical SMILES for 3,6-dichloro-2-[(1-ethylpyrrole-2-carbonyl)amino]benzoic acid is CCn1cccc1C(=O)Nc1c(Cl)ccc(Cl)c1C(=O)O.
What is the InChIKey of 3,6-dichloro-2-[(1-ethylpyrrole-2-carbonyl)amino]benzoic acid?
The InChIKey is RKLUAMGXZUBYNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2N2O3/c1-2-18-7-3-4-10(18)13(19)17-12-9(16)6-5-8(15)11(12)14(20)21/h3-7H,2H2,1H3,(H,17,19)(H,20,21).
What are the key properties of 3,6-dichloro-2-[(1-ethylpyrrole-2-carbonyl)amino]benzoic acid?
3,6-dichloro-2-[(1-ethylpyrrole-2-carbonyl)amino]benzoic acid has a molecular weight of 327.17 g/mol, XLogP of 3.77, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-2-[(1-ethylpyrrole-2-carbonyl)amino]benzoic acid is sourced from PubChem (CID 107047837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).