1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrole-3-carbonitrile

C14H13ClN2 — CID 39348499

IUPAC1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrole-3-carbonitrile
SMILESCc1ccc(Cl)cc1-n1c(C)cc(C#N)c1C
InChIInChI=1S/C14H13ClN2/c1-9-4-5-13(15)7-14(9)17-10(2)6-12(8-16)11(17)3/h4-7H,1-3H3
InChIKeyQKGYUZDJFQNTBD-UHFFFAOYSA-N
MW244.72 g/mol
LogP3.93
Rot. Bonds1

About 1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrole-3-carbonitrile

1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrole-3-carbonitrile (PubChem CID 39348499) has the molecular formula C14H13ClN2 and a molecular weight of 244.72 g/mol. Its IUPAC name is 1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrole-3-carbonitrile.

Molecular Properties

Compound Name1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrole-3-carbonitrile
PubChem CID39348499
Molecular FormulaC14H13ClN2
Molecular Weight244.72 g/mol
Exact Mass244.08
IUPAC Name1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrole-3-carbonitrile
SMILESCc1ccc(Cl)cc1-n1c(C)cc(C#N)c1C
InChIInChI=1S/C14H13ClN2/c1-9-4-5-13(15)7-14(9)17-10(2)6-12(8-16)11(17)3/h4-7H,1-3H3
InChIKeyQKGYUZDJFQNTBD-UHFFFAOYSA-N
XLogP3.93
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.72
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

1-(3,5-dichlorophenyl)-2,5-dimethylpyrrole-3-carbonitrile
CID 39364428
1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonitrile
CID 39351516
1-(5-chloro-2-cyanophenyl)-2,5-dimethylpyrrole-3-carboxylic acid
CID 64920064
1-(5-chloro-2-methylphenyl)-5-methyltriazole-4-carbonitrile
CID 82196284
1-(5-chloro-2-methylphenyl)-2-oxopyridine-3-carbonitrile
CID 82118192
1-(5-chloro-2-methylphenyl)aziridine-2-carbonitrile
CID 117009821
1-(4-chloro-2-methylphenyl)-4,6-dimethyl-2-oxopyridine-3-carbonitrile
CID 94282120
N-[(Z)-[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 126017981
2,3-dichloro-4-methylbenzonitrile
CID 67913436
1-(3-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonitrile
CID 20888478
methyl 3-amino-1-(5-chloro-2-methylphenyl)-4-cyanopyrrole-2-carboxylate
CID 168511754
1-(5-chloro-2-methylphenyl)-5-propan-2-yltriazole-4-carbonitrile
CID 82196296

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrole-3-carbonitrile?
The IUPAC name of 1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrole-3-carbonitrile (CID 39348499) is 1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrole-3-carbonitrile.
What is the SMILES notation for 1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrole-3-carbonitrile?
The canonical SMILES for 1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrole-3-carbonitrile is Cc1ccc(Cl)cc1-n1c(C)cc(C#N)c1C.
What is the InChIKey of 1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrole-3-carbonitrile?
The InChIKey is QKGYUZDJFQNTBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2/c1-9-4-5-13(15)7-14(9)17-10(2)6-12(8-16)11(17)3/h4-7H,1-3H3.
What are the key properties of 1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrole-3-carbonitrile?
1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrole-3-carbonitrile has a molecular weight of 244.72 g/mol, XLogP of 3.93, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrole-3-carbonitrile is sourced from PubChem (CID 39348499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).