2-methyl-2-(4-nitrophenyl)pent-4-enenitrile

C12H12N2O2 — CID 117049299

IUPAC2-methyl-2-(4-nitrophenyl)pent-4-enenitrile
SMILESC=CCC(C)(C#N)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H12N2O2/c1-3-8-12(2,9-13)10-4-6-11(7-5-10)14(15)16/h3-7H,1,8H2,2H3
InChIKeyQDVXJNKHWRRUIJ-UHFFFAOYSA-N
MW216.24 g/mol
LogP2.95
Rot. Bonds4

About 2-methyl-2-(4-nitrophenyl)pent-4-enenitrile

2-methyl-2-(4-nitrophenyl)pent-4-enenitrile (PubChem CID 117049299) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is 2-methyl-2-(4-nitrophenyl)pent-4-enenitrile.

Molecular Properties

Compound Name2-methyl-2-(4-nitrophenyl)pent-4-enenitrile
PubChem CID117049299
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Name2-methyl-2-(4-nitrophenyl)pent-4-enenitrile
SMILESC=CCC(C)(C#N)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H12N2O2/c1-3-8-12(2,9-13)10-4-6-11(7-5-10)14(15)16/h3-7H,1,8H2,2H3
InChIKeyQDVXJNKHWRRUIJ-UHFFFAOYSA-N
XLogP2.95
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(4-nitrophenyl)-3-prop-2-enylpentane-2,4-dione
CID 102590756
1-(2-methylbut-3-en-2-yl)-4-nitrobenzene
CID 167337494
2-ethyl-2-(4-nitrophenyl)butanenitrile
CID 67546505
1-[3,4-diethyl-4-(4-nitrophenyl)hexan-3-yl]-4-nitrobenzene
CID 14740493
N-[2-(4-nitrophenyl)propan-2-yl]pent-4-enamide
CID 71976213
1-(2,3-dimethylbutan-2-yl)-4-nitrobenzene
CID 121011525
2-amino-2-(4-nitrophenyl)propan-1-ol
CID 55268506
1-[(3R)-3,7-dimethyloct-1-en-3-yl]-4-nitrobenzene
CID 101348126
(2R)-2-methyl-2-(4-nitroanilino)butanenitrile
CID 125486832
3-methyl-3-(4-nitrophenyl)butan-1-amine
CID 67545065
sodium;acetonitrile;1,4-dinitrobenzene;hydride
CID 175263716
1-but-3-enyl-4-nitrobenzene
CID 18993436

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(4-nitrophenyl)pent-4-enenitrile?
The IUPAC name of 2-methyl-2-(4-nitrophenyl)pent-4-enenitrile (CID 117049299) is 2-methyl-2-(4-nitrophenyl)pent-4-enenitrile.
What is the SMILES notation for 2-methyl-2-(4-nitrophenyl)pent-4-enenitrile?
The canonical SMILES for 2-methyl-2-(4-nitrophenyl)pent-4-enenitrile is C=CCC(C)(C#N)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-methyl-2-(4-nitrophenyl)pent-4-enenitrile?
The InChIKey is QDVXJNKHWRRUIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2/c1-3-8-12(2,9-13)10-4-6-11(7-5-10)14(15)16/h3-7H,1,8H2,2H3.
What are the key properties of 2-methyl-2-(4-nitrophenyl)pent-4-enenitrile?
2-methyl-2-(4-nitrophenyl)pent-4-enenitrile has a molecular weight of 216.24 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(4-nitrophenyl)pent-4-enenitrile is sourced from PubChem (CID 117049299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).