(6E)-4-tert-butyl-6-(phenylhydrazinylidene)cyclohexa-2,4-dien-1-one

C16H18N2O — CID 10988828

IUPAC(6E)-4-tert-butyl-6-(phenylhydrazinylidene)cyclohexa-2,4-dien-1-one
SMILESCC(C)(C)C1=C/C(=N\Nc2ccccc2)C(=O)C=C1
InChIInChI=1S/C16H18N2O/c1-16(2,3)12-9-10-15(19)14(11-12)18-17-13-7-5-4-6-8-13/h4-11,17H,1-3H3/b18-14+
InChIKeyAFCBGSHHIUPOEP-NBVRZTHBSA-N
MW254.33 g/mol
LogP3.57
Rot. Bonds2

About (6E)-4-tert-butyl-6-(phenylhydrazinylidene)cyclohexa-2,4-dien-1-one

(6E)-4-tert-butyl-6-(phenylhydrazinylidene)cyclohexa-2,4-dien-1-one (PubChem CID 10988828) has the molecular formula C16H18N2O and a molecular weight of 254.33 g/mol. Its IUPAC name is (6E)-4-tert-butyl-6-(phenylhydrazinylidene)cyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name(6E)-4-tert-butyl-6-(phenylhydrazinylidene)cyclohexa-2,4-dien-1-one
PubChem CID10988828
Molecular FormulaC16H18N2O
Molecular Weight254.33 g/mol
Exact Mass254.14
IUPAC Name(6E)-4-tert-butyl-6-(phenylhydrazinylidene)cyclohexa-2,4-dien-1-one
SMILESCC(C)(C)C1=C/C(=N\Nc2ccccc2)C(=O)C=C1
InChIInChI=1S/C16H18N2O/c1-16(2,3)12-9-10-15(19)14(11-12)18-17-13-7-5-4-6-8-13/h4-11,17H,1-3H3/b18-14+
InChIKeyAFCBGSHHIUPOEP-NBVRZTHBSA-N
XLogP3.57
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-phenylnitrous amide;hydrochloride
CID 141208995
4-anilinocyclohexa-3,5-diene-1,2-dione
CID 18981328
N-(3,3-dimethylbutan-2-ylideneamino)aniline
CID 85176493
(2Z)-2-(phenylhydrazinylidene)cycloheptan-1-one
CID 152776828
N'-anilino-2-oxopropanimidamide
CID 6340113
(2E)-2-(phenylhydrazinylidene)acenaphthylen-1-one
CID 6509374
(3E)-3-(phenylhydrazinylidene)oxan-4-one
CID 59908191
2-anilino-2-hydroxypropanoic acid
CID 159388558
N-ditert-butylsilylaniline
CID 123559460
N-[(E)-4,4-dimethylpentan-2-ylideneamino]aniline
CID 14914436
methyl [bis(methoxycarbonyl)-(phenylhydrazinylidene)-λ5-phosphanyl]formate
CID 100991454
(2E)-2-[(4-tert-butylphenyl)hydrazinylidene]cyclohexan-1-one
CID 6107629

Frequently Asked Questions

What is the IUPAC name of (6E)-4-tert-butyl-6-(phenylhydrazinylidene)cyclohexa-2,4-dien-1-one?
The IUPAC name of (6E)-4-tert-butyl-6-(phenylhydrazinylidene)cyclohexa-2,4-dien-1-one (CID 10988828) is (6E)-4-tert-butyl-6-(phenylhydrazinylidene)cyclohexa-2,4-dien-1-one.
What is the SMILES notation for (6E)-4-tert-butyl-6-(phenylhydrazinylidene)cyclohexa-2,4-dien-1-one?
The canonical SMILES for (6E)-4-tert-butyl-6-(phenylhydrazinylidene)cyclohexa-2,4-dien-1-one is CC(C)(C)C1=C/C(=N\Nc2ccccc2)C(=O)C=C1.
What is the InChIKey of (6E)-4-tert-butyl-6-(phenylhydrazinylidene)cyclohexa-2,4-dien-1-one?
The InChIKey is AFCBGSHHIUPOEP-NBVRZTHBSA-N. The full InChI is InChI=1S/C16H18N2O/c1-16(2,3)12-9-10-15(19)14(11-12)18-17-13-7-5-4-6-8-13/h4-11,17H,1-3H3/b18-14+.
What are the key properties of (6E)-4-tert-butyl-6-(phenylhydrazinylidene)cyclohexa-2,4-dien-1-one?
(6E)-4-tert-butyl-6-(phenylhydrazinylidene)cyclohexa-2,4-dien-1-one has a molecular weight of 254.33 g/mol, XLogP of 3.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-4-tert-butyl-6-(phenylhydrazinylidene)cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 10988828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).