(1R,2R,4S)-N-(3-cyanophenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide

C15H14N2O — CID 98368145

IUPAC(1R,2R,4S)-N-(3-cyanophenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESN#Cc1cccc(NC(=O)[C@@H]2C[C@H]3C=C[C@H]2C3)c1
InChIInChI=1S/C15H14N2O/c16-9-11-2-1-3-13(7-11)17-15(18)14-8-10-4-5-12(14)6-10/h1-5,7,10,12,14H,6,8H2,(H,17,18)/t10-,12-,14+/m0/s1
InChIKeyFTWGUGCITXEVNU-VHRBIJSZSA-N
MW238.29 g/mol
LogP2.71
Rot. Bonds2

About (1R,2R,4S)-N-(3-cyanophenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide

(1R,2R,4S)-N-(3-cyanophenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 98368145) has the molecular formula C15H14N2O and a molecular weight of 238.29 g/mol. Its IUPAC name is (1R,2R,4S)-N-(3-cyanophenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

Compound Name(1R,2R,4S)-N-(3-cyanophenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID98368145
Molecular FormulaC15H14N2O
Molecular Weight238.29 g/mol
Exact Mass238.11
IUPAC Name(1R,2R,4S)-N-(3-cyanophenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESN#Cc1cccc(NC(=O)[C@@H]2C[C@H]3C=C[C@H]2C3)c1
InChIInChI=1S/C15H14N2O/c16-9-11-2-1-3-13(7-11)17-15(18)14-8-10-4-5-12(14)6-10/h1-5,7,10,12,14H,6,8H2,(H,17,18)/t10-,12-,14+/m0/s1
InChIKeyFTWGUGCITXEVNU-VHRBIJSZSA-N
XLogP2.71
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[2-(3-cyanoanilino)-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 23879646
1-N-(3-cyanophenyl)-2-N-(3-methylphenyl)cyclopropane-1,2-dicarboxamide
CID 109141101
N-(3-sulfamoylphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 60635841
2-N-(3-cyanophenyl)-1-N-(2-methylphenyl)cyclopropane-1,2-dicarboxamide
CID 109140997
1-N-(3-cyanophenyl)-2-N-propylcyclopropane-1,2-dicarboxamide
CID 109130608
1-N-(3-cyanophenyl)-2-N-(4-methoxyphenyl)cyclopropane-1,2-dicarboxamide
CID 109143462
(1R,2S,4S)-N-(4-acetamidophenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 98514685
N-(3-cyanophenyl)-2-thiophen-2-ylcyclopropane-1-carboxamide
CID 110681378
(1R,2R,4S)-N-[3-(6-oxo-1H-pyridazin-3-yl)phenyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 98140080
(2R)-N-(3-cyanophenyl)pyrrolidine-2-carboxamide
CID 104900460
(1S,2R,4R,5S)-N-(3-cyanophenyl)tricyclo[3.2.1.02,4]octane-3-carboxamide
CID 98787879
N-(4-methylphenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 42906596

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S)-N-(3-cyanophenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The IUPAC name of (1R,2R,4S)-N-(3-cyanophenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 98368145) is (1R,2R,4S)-N-(3-cyanophenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide.
What is the SMILES notation for (1R,2R,4S)-N-(3-cyanophenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The canonical SMILES for (1R,2R,4S)-N-(3-cyanophenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide is N#Cc1cccc(NC(=O)[C@@H]2C[C@H]3C=C[C@H]2C3)c1.
What is the InChIKey of (1R,2R,4S)-N-(3-cyanophenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The InChIKey is FTWGUGCITXEVNU-VHRBIJSZSA-N. The full InChI is InChI=1S/C15H14N2O/c16-9-11-2-1-3-13(7-11)17-15(18)14-8-10-4-5-12(14)6-10/h1-5,7,10,12,14H,6,8H2,(H,17,18)/t10-,12-,14+/m0/s1.
What are the key properties of (1R,2R,4S)-N-(3-cyanophenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide?
(1R,2R,4S)-N-(3-cyanophenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 238.29 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S)-N-(3-cyanophenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 98368145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).