3-(3-nitrophenyl)bicyclo[2.2.1]hepta-2,5-diene-2-carbonitrile

C14H10N2O2 — CID 142600310

IUPAC3-(3-nitrophenyl)bicyclo[2.2.1]hepta-2,5-diene-2-carbonitrile
SMILESN#CC1=C(c2cccc([N+](=O)[O-])c2)C2C=CC1C2
InChIInChI=1S/C14H10N2O2/c15-8-13-9-4-5-11(6-9)14(13)10-2-1-3-12(7-10)16(17)18/h1-5,7,9,11H,6H2
InChIKeyOCVKFKOXRYLLDZ-UHFFFAOYSA-N
MW238.25 g/mol
LogP3.08
Rot. Bonds2

About 3-(3-nitrophenyl)bicyclo[2.2.1]hepta-2,5-diene-2-carbonitrile

3-(3-nitrophenyl)bicyclo[2.2.1]hepta-2,5-diene-2-carbonitrile (PubChem CID 142600310) has the molecular formula C14H10N2O2 and a molecular weight of 238.25 g/mol. Its IUPAC name is 3-(3-nitrophenyl)bicyclo[2.2.1]hepta-2,5-diene-2-carbonitrile.

Molecular Properties

Compound Name3-(3-nitrophenyl)bicyclo[2.2.1]hepta-2,5-diene-2-carbonitrile
PubChem CID142600310
Molecular FormulaC14H10N2O2
Molecular Weight238.25 g/mol
Exact Mass238.07
IUPAC Name3-(3-nitrophenyl)bicyclo[2.2.1]hepta-2,5-diene-2-carbonitrile
SMILESN#CC1=C(c2cccc([N+](=O)[O-])c2)C2C=CC1C2
InChIInChI=1S/C14H10N2O2/c15-8-13-9-4-5-11(6-9)14(13)10-2-1-3-12(7-10)16(17)18/h1-5,7,9,11H,6H2
InChIKeyOCVKFKOXRYLLDZ-UHFFFAOYSA-N
XLogP3.08
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.25
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-4-(3-nitrophenyl)benzonitrile
CID 53219988
1-(3-nitrophenyl)-3-phenylbenzene
CID 12623202
2-(3-nitrophenyl)pyridine-3,5-dicarbonitrile
CID 141046582
4-chloro-5-(3-nitrophenyl)pyridine-3-carbonitrile
CID 68947176
2-amino-4-(3-nitrophenyl)thiophene-3-carbonitrile
CID 16790602
2-methoxy-4-nitro-1-(3-nitrophenyl)benzene
CID 91596770
4,6-bis(3-nitrophenyl)-2-oxo-1H-pyridine-3-carbonitrile
CID 19656735
2-[2-(3-nitrophenyl)phenoxy]propanenitrile
CID 11391514
(2S)-2-[2-(3-nitrophenyl)phenoxy]propanenitrile
CID 129382605
1,1'-biphenyl;1,3-dinitrobenzene
CID 174540087
2-amino-4-(4-methylphenyl)-6-(3-nitrophenyl)benzene-1,3-dicarbonitrile
CID 2772313
2,6-dimethyl-4-(3-nitrophenyl)pyridine
CID 3016152

Frequently Asked Questions

What is the IUPAC name of 3-(3-nitrophenyl)bicyclo[2.2.1]hepta-2,5-diene-2-carbonitrile?
The IUPAC name of 3-(3-nitrophenyl)bicyclo[2.2.1]hepta-2,5-diene-2-carbonitrile (CID 142600310) is 3-(3-nitrophenyl)bicyclo[2.2.1]hepta-2,5-diene-2-carbonitrile.
What is the SMILES notation for 3-(3-nitrophenyl)bicyclo[2.2.1]hepta-2,5-diene-2-carbonitrile?
The canonical SMILES for 3-(3-nitrophenyl)bicyclo[2.2.1]hepta-2,5-diene-2-carbonitrile is N#CC1=C(c2cccc([N+](=O)[O-])c2)C2C=CC1C2.
What is the InChIKey of 3-(3-nitrophenyl)bicyclo[2.2.1]hepta-2,5-diene-2-carbonitrile?
The InChIKey is OCVKFKOXRYLLDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O2/c15-8-13-9-4-5-11(6-9)14(13)10-2-1-3-12(7-10)16(17)18/h1-5,7,9,11H,6H2.
What are the key properties of 3-(3-nitrophenyl)bicyclo[2.2.1]hepta-2,5-diene-2-carbonitrile?
3-(3-nitrophenyl)bicyclo[2.2.1]hepta-2,5-diene-2-carbonitrile has a molecular weight of 238.25 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-nitrophenyl)bicyclo[2.2.1]hepta-2,5-diene-2-carbonitrile is sourced from PubChem (CID 142600310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).