1-(4-chloro-1H-pyrrole-2-carbonyl)azepane-2-carboxylic acid

C12H15ClN2O3 — CID 64560130

IUPAC1-(4-chloro-1H-pyrrole-2-carbonyl)azepane-2-carboxylic acid
SMILESO=C(O)C1CCCCCN1C(=O)c1cc(Cl)c[nH]1
InChIInChI=1S/C12H15ClN2O3/c13-8-6-9(14-7-8)11(16)15-5-3-1-2-4-10(15)12(17)18/h6-7,10,14H,1-5H2,(H,17,18)
InChIKeyRMJJAZPVJAMSCJ-UHFFFAOYSA-N
MW270.72 g/mol
LogP2.14
Rot. Bonds2

About 1-(4-chloro-1H-pyrrole-2-carbonyl)azepane-2-carboxylic acid

1-(4-chloro-1H-pyrrole-2-carbonyl)azepane-2-carboxylic acid (PubChem CID 64560130) has the molecular formula C12H15ClN2O3 and a molecular weight of 270.72 g/mol. Its IUPAC name is 1-(4-chloro-1H-pyrrole-2-carbonyl)azepane-2-carboxylic acid.

Molecular Properties

Compound Name1-(4-chloro-1H-pyrrole-2-carbonyl)azepane-2-carboxylic acid
PubChem CID64560130
Molecular FormulaC12H15ClN2O3
Molecular Weight270.72 g/mol
Exact Mass270.08
IUPAC Name1-(4-chloro-1H-pyrrole-2-carbonyl)azepane-2-carboxylic acid
SMILESO=C(O)C1CCCCCN1C(=O)c1cc(Cl)c[nH]1
InChIInChI=1S/C12H15ClN2O3/c13-8-6-9(14-7-8)11(16)15-5-3-1-2-4-10(15)12(17)18/h6-7,10,14H,1-5H2,(H,17,18)
InChIKeyRMJJAZPVJAMSCJ-UHFFFAOYSA-N
XLogP2.14
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.72
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S,4S)-1-(4-chloro-1H-pyrrole-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 28741560
(4R)-3-(4-chloro-1H-pyrrole-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 28742100
1-(4-chloro-2-hydroxybenzoyl)azepane-2-carboxylic acid
CID 64559155
1-(4-bromo-2-chlorobenzoyl)azepane-2-carboxylic acid
CID 64558775
1-(4-chloro-1H-pyrrole-2-carbonyl)-4-methoxypyrrolidine-2-carboxylic acid
CID 43208944
(2R)-1-(2-oxo-1,3-dihydroimidazole-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 28789702
(2S)-1-(3,5-dichloro-2-iodobenzoyl)piperidine-2-carboxylic acid
CID 66264568
1-(6-oxo-1H-pyridine-3-carbonyl)azepane-2-carboxylic acid
CID 64560700
1-(4,5-dichloro-1-methylpyrrole-2-carbonyl)piperidine-2-carboxylic acid
CID 43356010
(2S)-1-(4-amino-3,5-dichlorobenzoyl)piperidine-2-carboxylic acid
CID 82833307
1-(1H-pyrazole-4-carbonyl)piperidine-2-carboxylic acid
CID 43565596
(2S)-1-(4-bromo-2-chlorobenzoyl)piperidine-2-carboxylic acid
CID 66263977

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-1H-pyrrole-2-carbonyl)azepane-2-carboxylic acid?
The IUPAC name of 1-(4-chloro-1H-pyrrole-2-carbonyl)azepane-2-carboxylic acid (CID 64560130) is 1-(4-chloro-1H-pyrrole-2-carbonyl)azepane-2-carboxylic acid.
What is the SMILES notation for 1-(4-chloro-1H-pyrrole-2-carbonyl)azepane-2-carboxylic acid?
The canonical SMILES for 1-(4-chloro-1H-pyrrole-2-carbonyl)azepane-2-carboxylic acid is O=C(O)C1CCCCCN1C(=O)c1cc(Cl)c[nH]1.
What is the InChIKey of 1-(4-chloro-1H-pyrrole-2-carbonyl)azepane-2-carboxylic acid?
The InChIKey is RMJJAZPVJAMSCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O3/c13-8-6-9(14-7-8)11(16)15-5-3-1-2-4-10(15)12(17)18/h6-7,10,14H,1-5H2,(H,17,18).
What are the key properties of 1-(4-chloro-1H-pyrrole-2-carbonyl)azepane-2-carboxylic acid?
1-(4-chloro-1H-pyrrole-2-carbonyl)azepane-2-carboxylic acid has a molecular weight of 270.72 g/mol, XLogP of 2.14, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-1H-pyrrole-2-carbonyl)azepane-2-carboxylic acid is sourced from PubChem (CID 64560130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).