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

C13H16Cl2N2O3 — CID 43163207

IUPAC1-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]cycloheptane-1-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCCCCC1)c1cc(Cl)c(Cl)[nH]1
InChIInChI=1S/C13H16Cl2N2O3/c14-8-7-9(16-10(8)15)11(18)17-13(12(19)20)5-3-1-2-4-6-13/h7,16H,1-6H2,(H,17,18)(H,19,20)
InChIKeyASJJSASFRUXSFB-UHFFFAOYSA-N
MW319.19 g/mol
LogP3.23
Rot. Bonds3

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

1-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]cycloheptane-1-carboxylic acid (PubChem CID 43163207) has the molecular formula C13H16Cl2N2O3 and a molecular weight of 319.19 g/mol. Its IUPAC name is 1-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]cycloheptane-1-carboxylic acid
PubChem CID43163207
Molecular FormulaC13H16Cl2N2O3
Molecular Weight319.19 g/mol
Exact Mass318.05
IUPAC Name1-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]cycloheptane-1-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCCCCC1)c1cc(Cl)c(Cl)[nH]1
InChIInChI=1S/C13H16Cl2N2O3/c14-8-7-9(16-10(8)15)11(18)17-13(12(19)20)5-3-1-2-4-6-13/h7,16H,1-6H2,(H,17,18)(H,19,20)
InChIKeyASJJSASFRUXSFB-UHFFFAOYSA-N
XLogP3.23
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.19
LogP ≤ 53.23
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]cycloheptane-1-carboxylic acid?
The IUPAC name of 1-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]cycloheptane-1-carboxylic acid (CID 43163207) is 1-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]cycloheptane-1-carboxylic acid is O=C(NC1(C(=O)O)CCCCCC1)c1cc(Cl)c(Cl)[nH]1.
What is the InChIKey of 1-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]cycloheptane-1-carboxylic acid?
The InChIKey is ASJJSASFRUXSFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N2O3/c14-8-7-9(16-10(8)15)11(18)17-13(12(19)20)5-3-1-2-4-6-13/h7,16H,1-6H2,(H,17,18)(H,19,20).
What are the key properties of 1-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]cycloheptane-1-carboxylic acid?
1-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]cycloheptane-1-carboxylic acid has a molecular weight of 319.19 g/mol, XLogP of 3.23, 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]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 43163207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).