3-[4-(methylamino)phenyl]-3-oxopropanenitrile

C10H10N2O — CID 156767557

IUPAC3-[4-(methylamino)phenyl]-3-oxopropanenitrile
SMILESCNc1ccc(C(=O)CC#N)cc1
InChIInChI=1S/C10H10N2O/c1-12-9-4-2-8(3-5-9)10(13)6-7-11/h2-5,12H,6H2,1H3
InChIKeyGPSIOXXNSSHSCJ-UHFFFAOYSA-N
MW174.20 g/mol
LogP1.82
Rot. Bonds3

About 3-[4-(methylamino)phenyl]-3-oxopropanenitrile

3-[4-(methylamino)phenyl]-3-oxopropanenitrile (PubChem CID 156767557) has the molecular formula C10H10N2O and a molecular weight of 174.20 g/mol. Its IUPAC name is 3-[4-(methylamino)phenyl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[4-(methylamino)phenyl]-3-oxopropanenitrile
PubChem CID156767557
Molecular FormulaC10H10N2O
Molecular Weight174.20 g/mol
Exact Mass174.08
IUPAC Name3-[4-(methylamino)phenyl]-3-oxopropanenitrile
SMILESCNc1ccc(C(=O)CC#N)cc1
InChIInChI=1S/C10H10N2O/c1-12-9-4-2-8(3-5-9)10(13)6-7-11/h2-5,12H,6H2,1H3
InChIKeyGPSIOXXNSSHSCJ-UHFFFAOYSA-N
XLogP1.82
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-(15-methylhexadecylamino)phenyl]-3-oxopropanenitrile
CID 21318869
2-(dimethylamino)-1-[4-(methylamino)phenyl]ethanone
CID 55296835
3-(4-methylsulfanylphenyl)-3-oxopropanenitrile
CID 79214701
CID 88763605
CID 88763605
[4-(methylamino)benzoyl]oxidanium
CID 20625574
(Z)-2,3-dicyano-3-[4-(methylamino)phenyl]prop-2-enoic acid
CID 20537803
4-[(2-cyanoacetyl)amino]-N-methylbenzamide
CID 168524250
N-[4-(3-cyanopropanoyl)phenyl]acetamide
CID 2807363
4-(2-cyanoacetyl)benzenesulfonamide
CID 91621751
methyl 6-(2-cyanoacetyl)naphthalene-2-carboxylate
CID 146356427
2-cyano-N-[4-[(2-cyanoacetyl)amino]phenyl]acetamide
CID 5143928
4-(2-cyanoacetyl)benzoyl azide
CID 143581887

Frequently Asked Questions

What is the IUPAC name of 3-[4-(methylamino)phenyl]-3-oxopropanenitrile?
The IUPAC name of 3-[4-(methylamino)phenyl]-3-oxopropanenitrile (CID 156767557) is 3-[4-(methylamino)phenyl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[4-(methylamino)phenyl]-3-oxopropanenitrile?
The canonical SMILES for 3-[4-(methylamino)phenyl]-3-oxopropanenitrile is CNc1ccc(C(=O)CC#N)cc1.
What is the InChIKey of 3-[4-(methylamino)phenyl]-3-oxopropanenitrile?
The InChIKey is GPSIOXXNSSHSCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O/c1-12-9-4-2-8(3-5-9)10(13)6-7-11/h2-5,12H,6H2,1H3.
What are the key properties of 3-[4-(methylamino)phenyl]-3-oxopropanenitrile?
3-[4-(methylamino)phenyl]-3-oxopropanenitrile has a molecular weight of 174.20 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(methylamino)phenyl]-3-oxopropanenitrile is sourced from PubChem (CID 156767557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).