4-(cyclopropylamino)-3-nitrobenzonitrile

C10H9N3O2 — CID 5215354

IUPAC4-(cyclopropylamino)-3-nitrobenzonitrile
SMILESN#Cc1ccc(NC2CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C10H9N3O2/c11-6-7-1-4-9(12-8-2-3-8)10(5-7)13(14)15/h1,4-5,8,12H,2-3H2
InChIKeyFSRZVSJCPWOIRG-UHFFFAOYSA-N
MW203.20 g/mol
LogP2.04
Rot. Bonds3

About 4-(cyclopropylamino)-3-nitrobenzonitrile

4-(cyclopropylamino)-3-nitrobenzonitrile (PubChem CID 5215354) has the molecular formula C10H9N3O2 and a molecular weight of 203.20 g/mol. Its IUPAC name is 4-(cyclopropylamino)-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-(cyclopropylamino)-3-nitrobenzonitrile
PubChem CID5215354
Molecular FormulaC10H9N3O2
Molecular Weight203.20 g/mol
Exact Mass203.07
IUPAC Name4-(cyclopropylamino)-3-nitrobenzonitrile
SMILESN#Cc1ccc(NC2CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C10H9N3O2/c11-6-7-1-4-9(12-8-2-3-8)10(5-7)13(14)15/h1,4-5,8,12H,2-3H2
InChIKeyFSRZVSJCPWOIRG-UHFFFAOYSA-N
XLogP2.04
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.20
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-[(4-hydroxycyclohexyl)amino]-3-nitrobenzonitrile
CID 16796279
methyl 4-(4-cyano-2-nitroanilino)cyclohexane-1-carboxylate
CID 135153854
4-[(3,5-dimethylcyclohexyl)amino]-3-nitrobenzonitrile
CID 64723564
4-[(3-methylcyclohexyl)amino]-3-nitrobenzonitrile
CID 43428258
4-[(1-methylpyrrolidin-3-yl)amino]-3-nitrobenzonitrile
CID 47370951
4-[(2,2-dimethyloxan-4-yl)amino]-3-nitrobenzonitrile
CID 78965421
4-[(1-benzylpiperidin-4-yl)amino]-3-nitrobenzonitrile
CID 16558687
4-[(2-methylcyclohexyl)amino]-3-nitrobenzonitrile
CID 16960023
3-nitro-4-[(3,3,5-trimethylcyclohexyl)amino]benzonitrile
CID 78965082
4-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-nitrobenzonitrile
CID 43395294
N-(3-cyanophenyl)-4-(cyclopropylamino)-3-nitrobenzamide
CID 26727779
3-nitro-4-[[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]amino]benzonitrile
CID 94032540

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylamino)-3-nitrobenzonitrile?
The IUPAC name of 4-(cyclopropylamino)-3-nitrobenzonitrile (CID 5215354) is 4-(cyclopropylamino)-3-nitrobenzonitrile.
What is the SMILES notation for 4-(cyclopropylamino)-3-nitrobenzonitrile?
The canonical SMILES for 4-(cyclopropylamino)-3-nitrobenzonitrile is N#Cc1ccc(NC2CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(cyclopropylamino)-3-nitrobenzonitrile?
The InChIKey is FSRZVSJCPWOIRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O2/c11-6-7-1-4-9(12-8-2-3-8)10(5-7)13(14)15/h1,4-5,8,12H,2-3H2.
What are the key properties of 4-(cyclopropylamino)-3-nitrobenzonitrile?
4-(cyclopropylamino)-3-nitrobenzonitrile has a molecular weight of 203.20 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylamino)-3-nitrobenzonitrile is sourced from PubChem (CID 5215354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).