2-nitro-5-propan-2-ylbenzonitrile

C10H10N2O2 — CID 100963233

IUPAC2-nitro-5-propan-2-ylbenzonitrile
SMILESCC(C)c1ccc([N+](=O)[O-])c(C#N)c1
InChIInChI=1S/C10H10N2O2/c1-7(2)8-3-4-10(12(13)14)9(5-8)6-11/h3-5,7H,1-2H3
InChIKeyNWNUSQMNGKAWRA-UHFFFAOYSA-N
MW190.20 g/mol
LogP2.59
Rot. Bonds2

About 2-nitro-5-propan-2-ylbenzonitrile

2-nitro-5-propan-2-ylbenzonitrile (PubChem CID 100963233) has the molecular formula C10H10N2O2 and a molecular weight of 190.20 g/mol. Its IUPAC name is 2-nitro-5-propan-2-ylbenzonitrile.

Molecular Properties

Compound Name2-nitro-5-propan-2-ylbenzonitrile
PubChem CID100963233
Molecular FormulaC10H10N2O2
Molecular Weight190.20 g/mol
Exact Mass190.07
IUPAC Name2-nitro-5-propan-2-ylbenzonitrile
SMILESCC(C)c1ccc([N+](=O)[O-])c(C#N)c1
InChIInChI=1S/C10H10N2O2/c1-7(2)8-3-4-10(12(13)14)9(5-8)6-11/h3-5,7H,1-2H3
InChIKeyNWNUSQMNGKAWRA-UHFFFAOYSA-N
XLogP2.59
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.20
LogP ≤ 52.59
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'}

Analyze 2-nitro-5-propan-2-ylbenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-nitro-5-(3-propan-2-ylanilino)benzonitrile
CID 115500919
5-(3-chloropentan-2-yl)-2-nitrobenzonitrile
CID 115500800
5-(3-aminopentan-2-yl)-2-nitrobenzonitrile
CID 115500757
2-nitro-5-(2-oxopentan-3-yl)benzonitrile
CID 115500711
ethyl 2-(3-cyano-4-nitrophenyl)propanoate
CID 121011293
5-[1-(4-aminophenyl)ethylamino]-2-nitrobenzonitrile
CID 116650565
5-[methyl(propan-2-yl)amino]-2-nitrobenzonitrile
CID 115500859
5-amino-2-nitrobenzonitrile
CID 53400683
CID 158735382
CID 158735382
5-[2-[4-[2-(4-aminophenyl)ethenyl]phenyl]ethenyl]-2-nitrobenzonitrile
CID 67930478
ethane;2-methyl-5-propan-2-ylbenzonitrile
CID 177048895
5-[4-(3-cyano-4-nitrophenoxy)phenoxy]-2-nitrobenzonitrile
CID 57110748

Frequently Asked Questions

What is the IUPAC name of 2-nitro-5-propan-2-ylbenzonitrile?
The IUPAC name of 2-nitro-5-propan-2-ylbenzonitrile (CID 100963233) is 2-nitro-5-propan-2-ylbenzonitrile.
What is the SMILES notation for 2-nitro-5-propan-2-ylbenzonitrile?
The canonical SMILES for 2-nitro-5-propan-2-ylbenzonitrile is CC(C)c1ccc([N+](=O)[O-])c(C#N)c1.
What is the InChIKey of 2-nitro-5-propan-2-ylbenzonitrile?
The InChIKey is NWNUSQMNGKAWRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O2/c1-7(2)8-3-4-10(12(13)14)9(5-8)6-11/h3-5,7H,1-2H3.
What are the key properties of 2-nitro-5-propan-2-ylbenzonitrile?
2-nitro-5-propan-2-ylbenzonitrile has a molecular weight of 190.20 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-5-propan-2-ylbenzonitrile is sourced from PubChem (CID 100963233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).