2-(5-chloro-4-methoxy-2-methylphenyl)-2-(1H-pyrrol-3-yl)acetonitrile

C14H13ClN2O — CID 116834335

IUPAC2-(5-chloro-4-methoxy-2-methylphenyl)-2-(1H-pyrrol-3-yl)acetonitrile
SMILESCOc1cc(C)c(C(C#N)c2cc[nH]c2)cc1Cl
InChIInChI=1S/C14H13ClN2O/c1-9-5-14(18-2)13(15)6-11(9)12(7-16)10-3-4-17-8-10/h3-6,8,12,17H,1-2H3
InChIKeyFLAGYQLGAXYFGY-UHFFFAOYSA-N
MW260.72 g/mol
LogP3.64
Rot. Bonds3

About 2-(5-chloro-4-methoxy-2-methylphenyl)-2-(1H-pyrrol-3-yl)acetonitrile

2-(5-chloro-4-methoxy-2-methylphenyl)-2-(1H-pyrrol-3-yl)acetonitrile (PubChem CID 116834335) has the molecular formula C14H13ClN2O and a molecular weight of 260.72 g/mol. Its IUPAC name is 2-(5-chloro-4-methoxy-2-methylphenyl)-2-(1H-pyrrol-3-yl)acetonitrile.

Molecular Properties

Compound Name2-(5-chloro-4-methoxy-2-methylphenyl)-2-(1H-pyrrol-3-yl)acetonitrile
PubChem CID116834335
Molecular FormulaC14H13ClN2O
Molecular Weight260.72 g/mol
Exact Mass260.07
IUPAC Name2-(5-chloro-4-methoxy-2-methylphenyl)-2-(1H-pyrrol-3-yl)acetonitrile
SMILESCOc1cc(C)c(C(C#N)c2cc[nH]c2)cc1Cl
InChIInChI=1S/C14H13ClN2O/c1-9-5-14(18-2)13(15)6-11(9)12(7-16)10-3-4-17-8-10/h3-6,8,12,17H,1-2H3
InChIKeyFLAGYQLGAXYFGY-UHFFFAOYSA-N
XLogP3.64
TPSA48.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.72
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(5-chloro-2-methoxy-4-methylphenyl)-2-(1H-pyrrol-3-yl)acetonitrile
CID 116834334
2-(2-methoxy-4,5-dimethylphenyl)-2-(1H-pyrrol-3-yl)acetonitrile
CID 116834320
2-(2,4-dimethylphenyl)-2-(1H-pyrrol-3-yl)acetonitrile
CID 116834301
2-amino-2-(5-chloro-4-methoxy-2-methylphenyl)acetonitrile
CID 116851014
1-(5-chloro-4-methoxy-2-methylphenyl)-2-sulfanylethanol
CID 116829994
2-(5-chloro-4-methoxy-2-methylphenyl)propan-1-amine
CID 82284471
2-chloro-1-(5-chloro-4-methoxy-2-methylphenyl)propan-1-ol
CID 116863671
2-(5-chloro-4-methoxy-2-methylphenyl)-2-(dimethylamino)ethanol
CID 116857246
2-(4,5-dimethoxy-2-methylphenyl)-2-pyrimidin-2-ylacetonitrile
CID 116833483
(2S)-2-bromo-2-(5-chloro-4-methoxy-2-methylphenyl)acetaldehyde
CID 135281200
2-amino-1-(5-chloro-4-methoxy-2-methylphenyl)-2-methylpropan-1-ol
CID 116836078
2-chloro-2-(5-chloro-4-methoxy-2-methylphenyl)acetic acid
CID 82296774

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-4-methoxy-2-methylphenyl)-2-(1H-pyrrol-3-yl)acetonitrile?
The IUPAC name of 2-(5-chloro-4-methoxy-2-methylphenyl)-2-(1H-pyrrol-3-yl)acetonitrile (CID 116834335) is 2-(5-chloro-4-methoxy-2-methylphenyl)-2-(1H-pyrrol-3-yl)acetonitrile.
What is the SMILES notation for 2-(5-chloro-4-methoxy-2-methylphenyl)-2-(1H-pyrrol-3-yl)acetonitrile?
The canonical SMILES for 2-(5-chloro-4-methoxy-2-methylphenyl)-2-(1H-pyrrol-3-yl)acetonitrile is COc1cc(C)c(C(C#N)c2cc[nH]c2)cc1Cl.
What is the InChIKey of 2-(5-chloro-4-methoxy-2-methylphenyl)-2-(1H-pyrrol-3-yl)acetonitrile?
The InChIKey is FLAGYQLGAXYFGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O/c1-9-5-14(18-2)13(15)6-11(9)12(7-16)10-3-4-17-8-10/h3-6,8,12,17H,1-2H3.
What are the key properties of 2-(5-chloro-4-methoxy-2-methylphenyl)-2-(1H-pyrrol-3-yl)acetonitrile?
2-(5-chloro-4-methoxy-2-methylphenyl)-2-(1H-pyrrol-3-yl)acetonitrile has a molecular weight of 260.72 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-4-methoxy-2-methylphenyl)-2-(1H-pyrrol-3-yl)acetonitrile is sourced from PubChem (CID 116834335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).