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

C14H18Cl2N2O3 — CID 43341519

IUPAC1-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-4-ethylcyclohexane-1-carboxylic acid
SMILESCCC1CCC(NC(=O)c2cc(Cl)c(Cl)[nH]2)(C(=O)O)CC1
InChIInChI=1S/C14H18Cl2N2O3/c1-2-8-3-5-14(6-4-8,13(20)21)18-12(19)10-7-9(15)11(16)17-10/h7-8,17H,2-6H2,1H3,(H,18,19)(H,20,21)
InChIKeyAEZXWJOHWDOVCA-UHFFFAOYSA-N
MW333.22 g/mol
LogP3.47
Rot. Bonds4

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

1-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-4-ethylcyclohexane-1-carboxylic acid (PubChem CID 43341519) has the molecular formula C14H18Cl2N2O3 and a molecular weight of 333.22 g/mol. Its IUPAC name is 1-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-4-ethylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-4-ethylcyclohexane-1-carboxylic acid
PubChem CID43341519
Molecular FormulaC14H18Cl2N2O3
Molecular Weight333.22 g/mol
Exact Mass332.07
IUPAC Name1-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-4-ethylcyclohexane-1-carboxylic acid
SMILESCCC1CCC(NC(=O)c2cc(Cl)c(Cl)[nH]2)(C(=O)O)CC1
InChIInChI=1S/C14H18Cl2N2O3/c1-2-8-3-5-14(6-4-8,13(20)21)18-12(19)10-7-9(15)11(16)17-10/h7-8,17H,2-6H2,1H3,(H,18,19)(H,20,21)
InChIKeyAEZXWJOHWDOVCA-UHFFFAOYSA-N
XLogP3.47
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.22
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-4-ethylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-4-ethylcyclohexane-1-carboxylic acid (CID 43341519) is 1-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-4-ethylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-4-ethylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-4-ethylcyclohexane-1-carboxylic acid is CCC1CCC(NC(=O)c2cc(Cl)c(Cl)[nH]2)(C(=O)O)CC1.
What is the InChIKey of 1-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-4-ethylcyclohexane-1-carboxylic acid?
The InChIKey is AEZXWJOHWDOVCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl2N2O3/c1-2-8-3-5-14(6-4-8,13(20)21)18-12(19)10-7-9(15)11(16)17-10/h7-8,17H,2-6H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 1-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-4-ethylcyclohexane-1-carboxylic acid?
1-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-4-ethylcyclohexane-1-carboxylic acid has a molecular weight of 333.22 g/mol, XLogP of 3.47, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-4-ethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 43341519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).