3-(2-bicyclo[2.2.1]heptanylamino)-4-nitrobenzonitrile

C14H15N3O2 — CID 104713705

IUPAC3-(2-bicyclo[2.2.1]heptanylamino)-4-nitrobenzonitrile
SMILESN#Cc1ccc([N+](=O)[O-])c(NC2CC3CCC2C3)c1
InChIInChI=1S/C14H15N3O2/c15-8-10-2-4-14(17(18)19)13(7-10)16-12-6-9-1-3-11(12)5-9/h2,4,7,9,11-12,16H,1,3,5-6H2
InChIKeyWAYNZGHWNHOUQH-UHFFFAOYSA-N
MW257.29 g/mol
LogP3.07
Rot. Bonds3

About 3-(2-bicyclo[2.2.1]heptanylamino)-4-nitrobenzonitrile

3-(2-bicyclo[2.2.1]heptanylamino)-4-nitrobenzonitrile (PubChem CID 104713705) has the molecular formula C14H15N3O2 and a molecular weight of 257.29 g/mol. Its IUPAC name is 3-(2-bicyclo[2.2.1]heptanylamino)-4-nitrobenzonitrile.

Molecular Properties

Compound Name3-(2-bicyclo[2.2.1]heptanylamino)-4-nitrobenzonitrile
PubChem CID104713705
Molecular FormulaC14H15N3O2
Molecular Weight257.29 g/mol
Exact Mass257.12
IUPAC Name3-(2-bicyclo[2.2.1]heptanylamino)-4-nitrobenzonitrile
SMILESN#Cc1ccc([N+](=O)[O-])c(NC2CC3CCC2C3)c1
InChIInChI=1S/C14H15N3O2/c15-8-10-2-4-14(17(18)19)13(7-10)16-12-6-9-1-3-11(12)5-9/h2,4,7,9,11-12,16H,1,3,5-6H2
InChIKeyWAYNZGHWNHOUQH-UHFFFAOYSA-N
XLogP3.07
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 53.07
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-(2-bicyclo[2.2.1]heptanylamino)-3-(trifluoromethyl)benzonitrile
CID 63430000
N-(3-iodo-4-nitrophenyl)bicyclo[2.2.1]heptan-2-amine
CID 106493267
N-(4-fluoro-5-methyl-2-nitrophenyl)bicyclo[2.2.1]heptan-2-amine
CID 103591737
4-[(2-methylcyclohexyl)amino]-3-nitrobenzonitrile
CID 16960023
4-(cyclopropylamino)-3-nitrobenzonitrile
CID 5215354
4-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-nitrobenzonitrile
CID 43395294
3-[(1,1-dioxothian-3-yl)amino]-4-nitrobenzonitrile
CID 104713688
3-(5-azaspiro[3.5]nonan-8-ylamino)-4-nitrobenzonitrile
CID 104713856
3-[(1-hydroxy-4-methylcyclohexyl)methylamino]-4-nitrobenzonitrile
CID 104713732
N-(2-bicyclo[2.2.1]heptanyl)-2-chloro-5-cyanobenzenesulfonamide
CID 80704497
N-(2-bicyclo[2.2.1]heptanyl)-2-chloro-4-cyanobenzenesulfonamide
CID 103989444
4-[(3,5-dimethylcyclohexyl)amino]-3-nitrobenzonitrile
CID 64723564

Frequently Asked Questions

What is the IUPAC name of 3-(2-bicyclo[2.2.1]heptanylamino)-4-nitrobenzonitrile?
The IUPAC name of 3-(2-bicyclo[2.2.1]heptanylamino)-4-nitrobenzonitrile (CID 104713705) is 3-(2-bicyclo[2.2.1]heptanylamino)-4-nitrobenzonitrile.
What is the SMILES notation for 3-(2-bicyclo[2.2.1]heptanylamino)-4-nitrobenzonitrile?
The canonical SMILES for 3-(2-bicyclo[2.2.1]heptanylamino)-4-nitrobenzonitrile is N#Cc1ccc([N+](=O)[O-])c(NC2CC3CCC2C3)c1.
What is the InChIKey of 3-(2-bicyclo[2.2.1]heptanylamino)-4-nitrobenzonitrile?
The InChIKey is WAYNZGHWNHOUQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2/c15-8-10-2-4-14(17(18)19)13(7-10)16-12-6-9-1-3-11(12)5-9/h2,4,7,9,11-12,16H,1,3,5-6H2.
What are the key properties of 3-(2-bicyclo[2.2.1]heptanylamino)-4-nitrobenzonitrile?
3-(2-bicyclo[2.2.1]heptanylamino)-4-nitrobenzonitrile has a molecular weight of 257.29 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bicyclo[2.2.1]heptanylamino)-4-nitrobenzonitrile is sourced from PubChem (CID 104713705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).