2-(nitromethyl)benzonitrile

C8H6N2O2 — CID 23353375

IUPAC2-(nitromethyl)benzonitrile
SMILESN#Cc1ccccc1C[N+](=O)[O-]
InChIInChI=1S/C8H6N2O2/c9-5-7-3-1-2-4-8(7)6-10(11)12/h1-4H,6H2
InChIKeyZTGKSPOFKTUXCY-UHFFFAOYSA-N
MW162.15 g/mol
LogP1.33
Rot. Bonds2

About 2-(nitromethyl)benzonitrile

2-(nitromethyl)benzonitrile (PubChem CID 23353375) has the molecular formula C8H6N2O2 and a molecular weight of 162.15 g/mol. Its IUPAC name is 2-(nitromethyl)benzonitrile.

Molecular Properties

Compound Name2-(nitromethyl)benzonitrile
PubChem CID23353375
Molecular FormulaC8H6N2O2
Molecular Weight162.15 g/mol
Exact Mass162.04
IUPAC Name2-(nitromethyl)benzonitrile
SMILESN#Cc1ccccc1C[N+](=O)[O-]
InChIInChI=1S/C8H6N2O2/c9-5-7-3-1-2-4-8(7)6-10(11)12/h1-4H,6H2
InChIKeyZTGKSPOFKTUXCY-UHFFFAOYSA-N
XLogP1.33
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.15
LogP ≤ 51.33
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

2-(3-nitropropyl)benzonitrile
CID 24977685
2-[(2-cyanophenyl)methyl]benzonitrile
CID 19390291
2-[3-(2-cyanophenyl)-2-oxopropyl]benzonitrile
CID 13459099
2-(iodomethyl)benzonitrile
CID 64788563
2-[[bis[(2-cyanophenyl)methyl]amino]methyl]benzonitrile
CID 123672442
2-(2-bromoethyl)benzonitrile
CID 57227888
2-(methylsulfinylmethyl)benzonitrile
CID 64692362
2-[(5-nitro-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile
CID 63811773
2-(2-aminoethyl)benzonitrile;hydrochloride
CID 50999321
CID 143152957
CID 143152957
2-(2,2-difluoroethyl)benzonitrile
CID 117276458
2-(disulfanylmethyl)benzonitrile
CID 129166885

Frequently Asked Questions

What is the IUPAC name of 2-(nitromethyl)benzonitrile?
The IUPAC name of 2-(nitromethyl)benzonitrile (CID 23353375) is 2-(nitromethyl)benzonitrile.
What is the SMILES notation for 2-(nitromethyl)benzonitrile?
The canonical SMILES for 2-(nitromethyl)benzonitrile is N#Cc1ccccc1C[N+](=O)[O-].
What is the InChIKey of 2-(nitromethyl)benzonitrile?
The InChIKey is ZTGKSPOFKTUXCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2O2/c9-5-7-3-1-2-4-8(7)6-10(11)12/h1-4H,6H2.
What are the key properties of 2-(nitromethyl)benzonitrile?
2-(nitromethyl)benzonitrile has a molecular weight of 162.15 g/mol, XLogP of 1.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(nitromethyl)benzonitrile is sourced from PubChem (CID 23353375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).