4-[(4-hydroxycyclohexyl)amino]-3-nitrobenzonitrile

C13H15N3O3 — CID 16796279

IUPAC4-[(4-hydroxycyclohexyl)amino]-3-nitrobenzonitrile
SMILESN#Cc1ccc(NC2CCC(O)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H15N3O3/c14-8-9-1-6-12(13(7-9)16(18)19)15-10-2-4-11(17)5-3-10/h1,6-7,10-11,15,17H,2-5H2
InChIKeyYZUUFWRUZYJFPI-UHFFFAOYSA-N
MW261.28 g/mol
LogP2.18
Rot. Bonds3

About 4-[(4-hydroxycyclohexyl)amino]-3-nitrobenzonitrile

4-[(4-hydroxycyclohexyl)amino]-3-nitrobenzonitrile (PubChem CID 16796279) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 4-[(4-hydroxycyclohexyl)amino]-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-[(4-hydroxycyclohexyl)amino]-3-nitrobenzonitrile
PubChem CID16796279
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name4-[(4-hydroxycyclohexyl)amino]-3-nitrobenzonitrile
SMILESN#Cc1ccc(NC2CCC(O)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H15N3O3/c14-8-9-1-6-12(13(7-9)16(18)19)15-10-2-4-11(17)5-3-10/h1,6-7,10-11,15,17H,2-5H2
InChIKeyYZUUFWRUZYJFPI-UHFFFAOYSA-N
XLogP2.18
TPSA99.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(cyclopropylamino)-3-nitrobenzonitrile
CID 5215354
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-[(4-hydroxycyclohexyl)amino]-3-methylbenzonitrile
CID 60929293
3-amino-4-[(4-hydroxycyclohexyl)amino]benzonitrile
CID 18509705
4-[(2,2-dimethyloxan-4-yl)amino]-3-nitrobenzonitrile
CID 78965421
4-[(1-benzylpiperidin-4-yl)amino]-3-nitrobenzonitrile
CID 16558687
N-(3-cyanophenyl)-4-(cyclopropylamino)-3-nitrobenzamide
CID 26727779
4-[(2-methylcyclohexyl)amino]-3-nitrobenzonitrile
CID 16960023
3-nitro-4-[(3,3,5-trimethylcyclohexyl)amino]benzonitrile
CID 78965082

Frequently Asked Questions

What is the IUPAC name of 4-[(4-hydroxycyclohexyl)amino]-3-nitrobenzonitrile?
The IUPAC name of 4-[(4-hydroxycyclohexyl)amino]-3-nitrobenzonitrile (CID 16796279) is 4-[(4-hydroxycyclohexyl)amino]-3-nitrobenzonitrile.
What is the SMILES notation for 4-[(4-hydroxycyclohexyl)amino]-3-nitrobenzonitrile?
The canonical SMILES for 4-[(4-hydroxycyclohexyl)amino]-3-nitrobenzonitrile is N#Cc1ccc(NC2CCC(O)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[(4-hydroxycyclohexyl)amino]-3-nitrobenzonitrile?
The InChIKey is YZUUFWRUZYJFPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c14-8-9-1-6-12(13(7-9)16(18)19)15-10-2-4-11(17)5-3-10/h1,6-7,10-11,15,17H,2-5H2.
What are the key properties of 4-[(4-hydroxycyclohexyl)amino]-3-nitrobenzonitrile?
4-[(4-hydroxycyclohexyl)amino]-3-nitrobenzonitrile has a molecular weight of 261.28 g/mol, XLogP of 2.18, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-hydroxycyclohexyl)amino]-3-nitrobenzonitrile is sourced from PubChem (CID 16796279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).