2-(4-chloroanilino)-3-methoxypropanenitrile

C10H11ClN2O — CID 130537795

IUPAC2-(4-chloroanilino)-3-methoxypropanenitrile
SMILESCOCC(C#N)Nc1ccc(Cl)cc1
InChIInChI=1S/C10H11ClN2O/c1-14-7-10(6-12)13-9-4-2-8(11)3-5-9/h2-5,10,13H,7H2,1H3
InChIKeyOOAPUNFGJIKUAS-UHFFFAOYSA-N
MW210.66 g/mol
LogP2.29
Rot. Bonds4

About 2-(4-chloroanilino)-3-methoxypropanenitrile

2-(4-chloroanilino)-3-methoxypropanenitrile (PubChem CID 130537795) has the molecular formula C10H11ClN2O and a molecular weight of 210.66 g/mol. Its IUPAC name is 2-(4-chloroanilino)-3-methoxypropanenitrile.

Molecular Properties

Compound Name2-(4-chloroanilino)-3-methoxypropanenitrile
PubChem CID130537795
Molecular FormulaC10H11ClN2O
Molecular Weight210.66 g/mol
Exact Mass210.06
IUPAC Name2-(4-chloroanilino)-3-methoxypropanenitrile
SMILESCOCC(C#N)Nc1ccc(Cl)cc1
InChIInChI=1S/C10H11ClN2O/c1-14-7-10(6-12)13-9-4-2-8(11)3-5-9/h2-5,10,13H,7H2,1H3
InChIKeyOOAPUNFGJIKUAS-UHFFFAOYSA-N
XLogP2.29
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.66
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-chloroanilino)propanenitrile
CID 60987659
2-(4-chloroanilino)-4-phenylbutanenitrile
CID 55129359
methyl 2-(4-chloroanilino)-4-methoxy-3-methylbutanoate
CID 116502045
2-(4-chloroanilino)-3-methylbut-3-enenitrile
CID 114784320
2-(4-chloroanilino)-2-(4-propan-2-ylphenyl)acetonitrile
CID 60987657
N-[4-[[(1S)-1-(4-chlorophenyl)-2-methoxyethyl]amino]phenyl]acetamide
CID 99840683
2-(4-chloroanilino)-2-(4-ethylphenyl)acetonitrile
CID 54886237
2-(4-chloroanilino)-2-cyclopropylacetonitrile
CID 61310144
2-(4-chloroanilino)-2-(3,5-dichlorophenyl)acetonitrile
CID 54886328
2-chloro-4-[[(2R)-1-methoxypropan-2-yl]amino]benzonitrile
CID 94473129
2-(4-chloroanilino)-2-(4-propan-2-yloxyphenyl)acetonitrile
CID 60987669
(2R)-3-(4-chlorophenyl)-2-cyano-N-[(2S)-1-methoxypropan-2-yl]-3-oxopropanamide
CID 98449789

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloroanilino)-3-methoxypropanenitrile?
The IUPAC name of 2-(4-chloroanilino)-3-methoxypropanenitrile (CID 130537795) is 2-(4-chloroanilino)-3-methoxypropanenitrile.
What is the SMILES notation for 2-(4-chloroanilino)-3-methoxypropanenitrile?
The canonical SMILES for 2-(4-chloroanilino)-3-methoxypropanenitrile is COCC(C#N)Nc1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chloroanilino)-3-methoxypropanenitrile?
The InChIKey is OOAPUNFGJIKUAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN2O/c1-14-7-10(6-12)13-9-4-2-8(11)3-5-9/h2-5,10,13H,7H2,1H3.
What are the key properties of 2-(4-chloroanilino)-3-methoxypropanenitrile?
2-(4-chloroanilino)-3-methoxypropanenitrile has a molecular weight of 210.66 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloroanilino)-3-methoxypropanenitrile is sourced from PubChem (CID 130537795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).