3-methyl-2-(3-nitrophenyl)pentanenitrile

C12H14N2O2 — CID 103193900

IUPAC3-methyl-2-(3-nitrophenyl)pentanenitrile
SMILESCCC(C)C(C#N)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H14N2O2/c1-3-9(2)12(8-13)10-5-4-6-11(7-10)14(15)16/h4-7,9,12H,3H2,1-2H3
InChIKeyVLWFMJUNAQPLGS-UHFFFAOYSA-N
MW218.26 g/mol
LogP3.25
Rot. Bonds4

About 3-methyl-2-(3-nitrophenyl)pentanenitrile

3-methyl-2-(3-nitrophenyl)pentanenitrile (PubChem CID 103193900) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is 3-methyl-2-(3-nitrophenyl)pentanenitrile.

Molecular Properties

Compound Name3-methyl-2-(3-nitrophenyl)pentanenitrile
PubChem CID103193900
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name3-methyl-2-(3-nitrophenyl)pentanenitrile
SMILESCCC(C)C(C#N)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H14N2O2/c1-3-9(2)12(8-13)10-5-4-6-11(7-10)14(15)16/h4-7,9,12H,3H2,1-2H3
InChIKeyVLWFMJUNAQPLGS-UHFFFAOYSA-N
XLogP3.25
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(1-fluoroethyl)-3-nitrobenzene
CID 139245530
ethane;1-nitro-3-propan-2-ylbenzene
CID 162531562
[2-cyano-2-(3-nitrophenyl)ethyl] thiocyanate
CID 87787300
trichloro-[(1S)-1-(3-nitrophenyl)ethyl]silane
CID 10636842
2-(butylamino)-2-(3-nitrophenyl)acetonitrile
CID 84816583
molecular hydrogen;1-nitro-3-propan-2-ylbenzene
CID 167689608
2-methyl-1-(3-nitrophenyl)pentan-1-amine
CID 107886414
2-(3-nitrophenyl)propyl methanesulfonate
CID 139350625
2-(3-nitrophenyl)propyl formate
CID 90220968
methyl (3R)-3-(3-nitrophenyl)pentanoate
CID 10776246
3-[1-(3-nitrophenyl)ethylamino]propanenitrile
CID 43183235
2-(3-nitrophenyl)-2-(1-phenylethylamino)acetonitrile
CID 84817247

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(3-nitrophenyl)pentanenitrile?
The IUPAC name of 3-methyl-2-(3-nitrophenyl)pentanenitrile (CID 103193900) is 3-methyl-2-(3-nitrophenyl)pentanenitrile.
What is the SMILES notation for 3-methyl-2-(3-nitrophenyl)pentanenitrile?
The canonical SMILES for 3-methyl-2-(3-nitrophenyl)pentanenitrile is CCC(C)C(C#N)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-methyl-2-(3-nitrophenyl)pentanenitrile?
The InChIKey is VLWFMJUNAQPLGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-3-9(2)12(8-13)10-5-4-6-11(7-10)14(15)16/h4-7,9,12H,3H2,1-2H3.
What are the key properties of 3-methyl-2-(3-nitrophenyl)pentanenitrile?
3-methyl-2-(3-nitrophenyl)pentanenitrile has a molecular weight of 218.26 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(3-nitrophenyl)pentanenitrile is sourced from PubChem (CID 103193900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).