2-(3-nitropropyl)benzonitrile

C10H10N2O2 — CID 24977685

IUPAC2-(3-nitropropyl)benzonitrile
SMILESN#Cc1ccccc1CCC[N+](=O)[O-]
InChIInChI=1S/C10H10N2O2/c11-8-10-5-2-1-4-9(10)6-3-7-12(13)14/h1-2,4-5H,3,6-7H2
InChIKeyQAXKTQNRUNNOER-UHFFFAOYSA-N
MW190.20 g/mol
LogP1.77
Rot. Bonds4

About 2-(3-nitropropyl)benzonitrile

2-(3-nitropropyl)benzonitrile (PubChem CID 24977685) has the molecular formula C10H10N2O2 and a molecular weight of 190.20 g/mol. Its IUPAC name is 2-(3-nitropropyl)benzonitrile.

Molecular Properties

Compound Name2-(3-nitropropyl)benzonitrile
PubChem CID24977685
Molecular FormulaC10H10N2O2
Molecular Weight190.20 g/mol
Exact Mass190.07
IUPAC Name2-(3-nitropropyl)benzonitrile
SMILESN#Cc1ccccc1CCC[N+](=O)[O-]
InChIInChI=1S/C10H10N2O2/c11-8-10-5-2-1-4-9(10)6-3-7-12(13)14/h1-2,4-5H,3,6-7H2
InChIKeyQAXKTQNRUNNOER-UHFFFAOYSA-N
XLogP1.77
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.20
LogP ≤ 51.77
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-(nitromethyl)benzonitrile
CID 23353375
1-chloro-2-(3-nitropropyl)benzene
CID 57029813
2-[3-(2-bromophenyl)propyl]benzonitrile
CID 102008696
2-[3-[3-(2-cyanophenyl)propylsulfanyl]propyl]benzonitrile
CID 141010683
2-[3-(dimethylamino)propyl]benzonitrile
CID 10702796
2-(2-bromoethyl)benzonitrile
CID 57227888
1-(2-nitroethyl)-2-(2-phenylethynyl)benzene
CID 102598876
2-(2-aminoethyl)benzonitrile;hydrochloride
CID 50999321
2-[(2-cyanophenyl)methyl]benzonitrile
CID 19390291
2-[3-(2-cyanophenyl)-2-oxopropyl]benzonitrile
CID 13459099
2-(2-cyanophenyl)ethyl formate
CID 87149714
2-(iodomethyl)benzonitrile
CID 64788563

Frequently Asked Questions

What is the IUPAC name of 2-(3-nitropropyl)benzonitrile?
The IUPAC name of 2-(3-nitropropyl)benzonitrile (CID 24977685) is 2-(3-nitropropyl)benzonitrile.
What is the SMILES notation for 2-(3-nitropropyl)benzonitrile?
The canonical SMILES for 2-(3-nitropropyl)benzonitrile is N#Cc1ccccc1CCC[N+](=O)[O-].
What is the InChIKey of 2-(3-nitropropyl)benzonitrile?
The InChIKey is QAXKTQNRUNNOER-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O2/c11-8-10-5-2-1-4-9(10)6-3-7-12(13)14/h1-2,4-5H,3,6-7H2.
What are the key properties of 2-(3-nitropropyl)benzonitrile?
2-(3-nitropropyl)benzonitrile has a molecular weight of 190.20 g/mol, XLogP of 1.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-nitropropyl)benzonitrile is sourced from PubChem (CID 24977685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).