N-[3-acetyl-5-(2-phenylethyl)cyclohexa-2,4-dien-1-ylidene]nitramide

C16H16N2O3 — CID 175101471

IUPACN-[3-acetyl-5-(2-phenylethyl)cyclohexa-2,4-dien-1-ylidene]nitramide
SMILESCC(=O)C1=CC(=N[N+](=O)[O-])CC(CCc2ccccc2)=C1
InChIInChI=1S/C16H16N2O3/c1-12(19)15-9-14(10-16(11-15)17-18(20)21)8-7-13-5-3-2-4-6-13/h2-6,9,11H,7-8,10H2,1H3
InChIKeyWWLHQXUNCVWSIS-UHFFFAOYSA-N
MW284.31 g/mol
LogP3.10
Rot. Bonds5

About N-[3-acetyl-5-(2-phenylethyl)cyclohexa-2,4-dien-1-ylidene]nitramide

N-[3-acetyl-5-(2-phenylethyl)cyclohexa-2,4-dien-1-ylidene]nitramide (PubChem CID 175101471) has the molecular formula C16H16N2O3 and a molecular weight of 284.31 g/mol. Its IUPAC name is N-[3-acetyl-5-(2-phenylethyl)cyclohexa-2,4-dien-1-ylidene]nitramide.

Molecular Properties

Compound NameN-[3-acetyl-5-(2-phenylethyl)cyclohexa-2,4-dien-1-ylidene]nitramide
PubChem CID175101471
Molecular FormulaC16H16N2O3
Molecular Weight284.31 g/mol
Exact Mass284.12
IUPAC NameN-[3-acetyl-5-(2-phenylethyl)cyclohexa-2,4-dien-1-ylidene]nitramide
SMILESCC(=O)C1=CC(=N[N+](=O)[O-])CC(CCc2ccccc2)=C1
InChIInChI=1S/C16H16N2O3/c1-12(19)15-9-14(10-16(11-15)17-18(20)21)8-7-13-5-3-2-4-6-13/h2-6,9,11H,7-8,10H2,1H3
InChIKeyWWLHQXUNCVWSIS-UHFFFAOYSA-N
XLogP3.10
TPSA72.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 54586982
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5-nitro-1-phenylheptan-4-one
CID 46848176
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CID 9120882
4-bromo-5-methyl-1-phenylhex-4-en-3-one
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CID 18982764

Frequently Asked Questions

What is the IUPAC name of N-[3-acetyl-5-(2-phenylethyl)cyclohexa-2,4-dien-1-ylidene]nitramide?
The IUPAC name of N-[3-acetyl-5-(2-phenylethyl)cyclohexa-2,4-dien-1-ylidene]nitramide (CID 175101471) is N-[3-acetyl-5-(2-phenylethyl)cyclohexa-2,4-dien-1-ylidene]nitramide.
What is the SMILES notation for N-[3-acetyl-5-(2-phenylethyl)cyclohexa-2,4-dien-1-ylidene]nitramide?
The canonical SMILES for N-[3-acetyl-5-(2-phenylethyl)cyclohexa-2,4-dien-1-ylidene]nitramide is CC(=O)C1=CC(=N[N+](=O)[O-])CC(CCc2ccccc2)=C1.
What is the InChIKey of N-[3-acetyl-5-(2-phenylethyl)cyclohexa-2,4-dien-1-ylidene]nitramide?
The InChIKey is WWLHQXUNCVWSIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3/c1-12(19)15-9-14(10-16(11-15)17-18(20)21)8-7-13-5-3-2-4-6-13/h2-6,9,11H,7-8,10H2,1H3.
What are the key properties of N-[3-acetyl-5-(2-phenylethyl)cyclohexa-2,4-dien-1-ylidene]nitramide?
N-[3-acetyl-5-(2-phenylethyl)cyclohexa-2,4-dien-1-ylidene]nitramide has a molecular weight of 284.31 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-acetyl-5-(2-phenylethyl)cyclohexa-2,4-dien-1-ylidene]nitramide is sourced from PubChem (CID 175101471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).