(NE)-N-[(1S,4R,5S)-2,4-diphenyl-9-bicyclo[3.3.1]non-2-enylidene]hydroxylamine

C21H21NO — CID 98512869

IUPAC(NE)-N-[(1S,4R,5S)-2,4-diphenyl-9-bicyclo[3.3.1]non-2-enylidene]hydroxylamine
SMILESO/N=C1\[C@H]2CCC[C@H]1C(c1ccccc1)=C[C@H]2c1ccccc1
InChIInChI=1S/C21H21NO/c23-22-21-17-12-7-13-18(21)20(16-10-5-2-6-11-16)14-19(17)15-8-3-1-4-9-15/h1-6,8-11,14,17-19,23H,7,12-13H2/b22-21+/t17-,18-,19-/m0/s1
InChIKeyKGLSAEIHDAHOJC-CQSSKZMZSA-N
MW303.41 g/mol
LogP5.11
Rot. Bonds2

About (NE)-N-[(1S,4R,5S)-2,4-diphenyl-9-bicyclo[3.3.1]non-2-enylidene]hydroxylamine

(NE)-N-[(1S,4R,5S)-2,4-diphenyl-9-bicyclo[3.3.1]non-2-enylidene]hydroxylamine (PubChem CID 98512869) has the molecular formula C21H21NO and a molecular weight of 303.41 g/mol. Its IUPAC name is (NE)-N-[(1S,4R,5S)-2,4-diphenyl-9-bicyclo[3.3.1]non-2-enylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[(1S,4R,5S)-2,4-diphenyl-9-bicyclo[3.3.1]non-2-enylidene]hydroxylamine
PubChem CID98512869
Molecular FormulaC21H21NO
Molecular Weight303.41 g/mol
Exact Mass303.16
IUPAC Name(NE)-N-[(1S,4R,5S)-2,4-diphenyl-9-bicyclo[3.3.1]non-2-enylidene]hydroxylamine
SMILESO/N=C1\[C@H]2CCC[C@H]1C(c1ccccc1)=C[C@H]2c1ccccc1
InChIInChI=1S/C21H21NO/c23-22-21-17-12-7-13-18(21)20(16-10-5-2-6-11-16)14-19(17)15-8-3-1-4-9-15/h1-6,8-11,14,17-19,23H,7,12-13H2/b22-21+/t17-,18-,19-/m0/s1
InChIKeyKGLSAEIHDAHOJC-CQSSKZMZSA-N
XLogP5.11
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.41
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1S,4S,5S,8S)-2,4,6,8-tetraphenylbicyclo[3.3.1]nona-2,6-diene
CID 11122751
(NE)-N-[(2R)-2-phenylcyclohexylidene]hydroxylamine
CID 98298121
(NZ)-N-[(2S)-2-phenylcyclohexylidene]hydroxylamine
CID 92524008
(1R,4S)-3,4-diphenylcyclopent-2-en-1-ol
CID 92533373
(NE)-N-[(2R)-2-phenylcycloheptylidene]hydroxylamine
CID 125470084
(2-methylcyclopentyl)benzene
CID 12600454
2,4-diphenylbicyclo[3.2.1]oct-2-ene
CID 71394656
(1S,4S,5R,8R)-2,4,8-triphenylbicyclo[3.3.1]nona-2,6-diene
CID 95931340
[[(1R,2S,4S,5R)-2,4-diphenyl-3-azoniabicyclo[3.3.1]nonan-9-ylidene]amino]urea
CID 50944144
[[(1S,2S,4S,5S)-2,4-diphenyl-3-azabicyclo[3.3.1]nonan-9-ylidene]amino]urea
CID 99719880
(2-phenylcycloprop-2-en-1-yl)benzene
CID 12828641
(NZ)-N-[(3Z)-3-hydroxyimino-2-phenyl-3a,7a-dihydroinden-1-ylidene]hydroxylamine
CID 88882741

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[(1S,4R,5S)-2,4-diphenyl-9-bicyclo[3.3.1]non-2-enylidene]hydroxylamine?
The IUPAC name of (NE)-N-[(1S,4R,5S)-2,4-diphenyl-9-bicyclo[3.3.1]non-2-enylidene]hydroxylamine (CID 98512869) is (NE)-N-[(1S,4R,5S)-2,4-diphenyl-9-bicyclo[3.3.1]non-2-enylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[(1S,4R,5S)-2,4-diphenyl-9-bicyclo[3.3.1]non-2-enylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[(1S,4R,5S)-2,4-diphenyl-9-bicyclo[3.3.1]non-2-enylidene]hydroxylamine is O/N=C1\[C@H]2CCC[C@H]1C(c1ccccc1)=C[C@H]2c1ccccc1.
What is the InChIKey of (NE)-N-[(1S,4R,5S)-2,4-diphenyl-9-bicyclo[3.3.1]non-2-enylidene]hydroxylamine?
The InChIKey is KGLSAEIHDAHOJC-CQSSKZMZSA-N. The full InChI is InChI=1S/C21H21NO/c23-22-21-17-12-7-13-18(21)20(16-10-5-2-6-11-16)14-19(17)15-8-3-1-4-9-15/h1-6,8-11,14,17-19,23H,7,12-13H2/b22-21+/t17-,18-,19-/m0/s1.
What are the key properties of (NE)-N-[(1S,4R,5S)-2,4-diphenyl-9-bicyclo[3.3.1]non-2-enylidene]hydroxylamine?
(NE)-N-[(1S,4R,5S)-2,4-diphenyl-9-bicyclo[3.3.1]non-2-enylidene]hydroxylamine has a molecular weight of 303.41 g/mol, XLogP of 5.11, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(1S,4R,5S)-2,4-diphenyl-9-bicyclo[3.3.1]non-2-enylidene]hydroxylamine is sourced from PubChem (CID 98512869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).