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

C12H14Cl2N2O3 — CID 29267308

IUPAC1-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]cyclohexane-1-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCCCC1)c1cc(Cl)c(Cl)[nH]1
InChIInChI=1S/C12H14Cl2N2O3/c13-7-6-8(15-9(7)14)10(17)16-12(11(18)19)4-2-1-3-5-12/h6,15H,1-5H2,(H,16,17)(H,18,19)
InChIKeyLDKTZULQNSUELT-UHFFFAOYSA-N
MW305.16 g/mol
LogP2.84
Rot. Bonds3

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

1-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]cyclohexane-1-carboxylic acid (PubChem CID 29267308) has the molecular formula C12H14Cl2N2O3 and a molecular weight of 305.16 g/mol. Its IUPAC name is 1-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]cyclohexane-1-carboxylic acid
PubChem CID29267308
Molecular FormulaC12H14Cl2N2O3
Molecular Weight305.16 g/mol
Exact Mass304.04
IUPAC Name1-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]cyclohexane-1-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCCCC1)c1cc(Cl)c(Cl)[nH]1
InChIInChI=1S/C12H14Cl2N2O3/c13-7-6-8(15-9(7)14)10(17)16-12(11(18)19)4-2-1-3-5-12/h6,15H,1-5H2,(H,16,17)(H,18,19)
InChIKeyLDKTZULQNSUELT-UHFFFAOYSA-N
XLogP2.84
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.16
LogP ≤ 52.84
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]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]cyclohexane-1-carboxylic acid (CID 29267308) is 1-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]cyclohexane-1-carboxylic acid is O=C(NC1(C(=O)O)CCCCC1)c1cc(Cl)c(Cl)[nH]1.
What is the InChIKey of 1-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is LDKTZULQNSUELT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2N2O3/c13-7-6-8(15-9(7)14)10(17)16-12(11(18)19)4-2-1-3-5-12/h6,15H,1-5H2,(H,16,17)(H,18,19).
What are the key properties of 1-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]cyclohexane-1-carboxylic acid?
1-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 305.16 g/mol, XLogP of 2.84, 3 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]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 29267308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).