1-(4-amino-2-chlorophenyl)pyrrole-2-carbonitrile

C11H8ClN3 — CID 114649933

IUPAC1-(4-amino-2-chlorophenyl)pyrrole-2-carbonitrile
SMILESN#Cc1cccn1-c1ccc(N)cc1Cl
InChIInChI=1S/C11H8ClN3/c12-10-6-8(14)3-4-11(10)15-5-1-2-9(15)7-13/h1-6H,14H2
InChIKeyDDTXUZSDCVJAQA-UHFFFAOYSA-N
MW217.66 g/mol
LogP2.58
Rot. Bonds1

About 1-(4-amino-2-chlorophenyl)pyrrole-2-carbonitrile

1-(4-amino-2-chlorophenyl)pyrrole-2-carbonitrile (PubChem CID 114649933) has the molecular formula C11H8ClN3 and a molecular weight of 217.66 g/mol. Its IUPAC name is 1-(4-amino-2-chlorophenyl)pyrrole-2-carbonitrile.

Molecular Properties

Compound Name1-(4-amino-2-chlorophenyl)pyrrole-2-carbonitrile
PubChem CID114649933
Molecular FormulaC11H8ClN3
Molecular Weight217.66 g/mol
Exact Mass217.04
IUPAC Name1-(4-amino-2-chlorophenyl)pyrrole-2-carbonitrile
SMILESN#Cc1cccn1-c1ccc(N)cc1Cl
InChIInChI=1S/C11H8ClN3/c12-10-6-8(14)3-4-11(10)15-5-1-2-9(15)7-13/h1-6H,14H2
InChIKeyDDTXUZSDCVJAQA-UHFFFAOYSA-N
XLogP2.58
TPSA54.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.66
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-(2-chloro-4-cyanophenyl)pyrrole-2-carbonitrile
CID 114650817
1-(2,3-dichlorophenyl)pyrrole-2-carbonitrile
CID 95564348
1-(2-amino-5-bromophenyl)pyrrole-2-carbonitrile
CID 114649923
1-(2-cyano-4-methylphenyl)pyrrole-2-carbonitrile
CID 107928037
1-(3-chloro-4-methylphenyl)pyrrole-2-carbonitrile
CID 19759418
1-(3-amino-5-fluorophenyl)pyrrole-2-carbonitrile
CID 114649862
3-amino-4-(2-cyanopyrrol-1-yl)-N,N-dimethylbenzenesulfonamide
CID 114649938
1-(3-chloro-2-pyridinyl)pyrrole-2-carbonitrile
CID 114653245
1-(6-amino-4-oxo-3H-quinazolin-2-yl)pyrrole-2-carbonitrile
CID 136809425
4-amino-2-chlorobenzonitrile;ethane
CID 144555120
3-chloro-4-(4,5-dimethylimidazol-1-yl)aniline
CID 62351582
1-(3-amino-2-pyridinyl)pyrrole-2-carbonitrile
CID 114649836

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-2-chlorophenyl)pyrrole-2-carbonitrile?
The IUPAC name of 1-(4-amino-2-chlorophenyl)pyrrole-2-carbonitrile (CID 114649933) is 1-(4-amino-2-chlorophenyl)pyrrole-2-carbonitrile.
What is the SMILES notation for 1-(4-amino-2-chlorophenyl)pyrrole-2-carbonitrile?
The canonical SMILES for 1-(4-amino-2-chlorophenyl)pyrrole-2-carbonitrile is N#Cc1cccn1-c1ccc(N)cc1Cl.
What is the InChIKey of 1-(4-amino-2-chlorophenyl)pyrrole-2-carbonitrile?
The InChIKey is DDTXUZSDCVJAQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClN3/c12-10-6-8(14)3-4-11(10)15-5-1-2-9(15)7-13/h1-6H,14H2.
What are the key properties of 1-(4-amino-2-chlorophenyl)pyrrole-2-carbonitrile?
1-(4-amino-2-chlorophenyl)pyrrole-2-carbonitrile has a molecular weight of 217.66 g/mol, XLogP of 2.58, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-2-chlorophenyl)pyrrole-2-carbonitrile is sourced from PubChem (CID 114649933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).