2-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-ylidene]-1-phenylethanone

C15H18N2O — CID 59995843

IUPAC2-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-ylidene]-1-phenylethanone
SMILESO=C(/C=C1/N[C@H]2CCCC[C@H]2N1)c1ccccc1
InChIInChI=1S/C15H18N2O/c18-14(11-6-2-1-3-7-11)10-15-16-12-8-4-5-9-13(12)17-15/h1-3,6-7,10,12-13,16-17H,4-5,8-9H2/b15-10-/t12-,13+/m0/s1
InChIKeyBHCZMBYLXKSDOR-VJQRRLSASA-N
MW242.32 g/mol
LogP2.21
Rot. Bonds2

About 2-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-ylidene]-1-phenylethanone

2-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-ylidene]-1-phenylethanone (PubChem CID 59995843) has the molecular formula C15H18N2O and a molecular weight of 242.32 g/mol. Its IUPAC name is 2-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-ylidene]-1-phenylethanone.

Molecular Properties

Compound Name2-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-ylidene]-1-phenylethanone
PubChem CID59995843
Molecular FormulaC15H18N2O
Molecular Weight242.32 g/mol
Exact Mass242.14
IUPAC Name2-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-ylidene]-1-phenylethanone
SMILESO=C(/C=C1/N[C@H]2CCCC[C@H]2N1)c1ccccc1
InChIInChI=1S/C15H18N2O/c18-14(11-6-2-1-3-7-11)10-15-16-12-8-4-5-9-13(12)17-15/h1-3,6-7,10,12-13,16-17H,4-5,8-9H2/b15-10-/t12-,13+/m0/s1
InChIKeyBHCZMBYLXKSDOR-VJQRRLSASA-N
XLogP2.21
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2Z)-2-[(3Z,4aR,8aS)-3-phenacylidene-1,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-ylidene]-1-phenylethanone
CID 6478617
(2Z)-2-[(3Z,4aR,8aR)-3-phenacylidene-1,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-ylidene]-1-phenylethanone
CID 5472183
(2Z)-2-[(3aS,7aR)-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-ylidene]-1-phenylethanone
CID 177437008
(E)-3-cyclohexyloxy-1-phenylprop-2-en-1-one
CID 102524149
(2E)-2-phenacylidenecyclopentan-1-one
CID 67785446
3-cyclopropyl-1-phenylprop-2-en-1-one
CID 74377261
(3Z,6S)-6-methyl-3-phenacylidenepiperazin-2-one
CID 5408993
(E)-3-(cyclohexylamino)-1,3-diphenylprop-2-en-1-one
CID 6186115
(2E)-2-phenacylidenecycloheptan-1-one
CID 67785794
(5Z)-5-phenacylidenepyrrolidin-2-one
CID 131465370
benzoic acid;methylcyclopentane
CID 68907828
cyclohexane-1,2-dicarboxylic acid;diphenylmethanone
CID 175435053

Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-ylidene]-1-phenylethanone?
The IUPAC name of 2-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-ylidene]-1-phenylethanone (CID 59995843) is 2-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-ylidene]-1-phenylethanone.
What is the SMILES notation for 2-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-ylidene]-1-phenylethanone?
The canonical SMILES for 2-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-ylidene]-1-phenylethanone is O=C(/C=C1/N[C@H]2CCCC[C@H]2N1)c1ccccc1.
What is the InChIKey of 2-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-ylidene]-1-phenylethanone?
The InChIKey is BHCZMBYLXKSDOR-VJQRRLSASA-N. The full InChI is InChI=1S/C15H18N2O/c18-14(11-6-2-1-3-7-11)10-15-16-12-8-4-5-9-13(12)17-15/h1-3,6-7,10,12-13,16-17H,4-5,8-9H2/b15-10-/t12-,13+/m0/s1.
What are the key properties of 2-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-ylidene]-1-phenylethanone?
2-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-ylidene]-1-phenylethanone has a molecular weight of 242.32 g/mol, XLogP of 2.21, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-ylidene]-1-phenylethanone is sourced from PubChem (CID 59995843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).