(1-oxo-1,4-diphenylbut-3-en-2-yl) nitrite

C16H13NO3 — CID 174665689

IUPAC(1-oxo-1,4-diphenylbut-3-en-2-yl) nitrite
SMILESO=NOC(C=Cc1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C16H13NO3/c18-16(14-9-5-2-6-10-14)15(20-17-19)12-11-13-7-3-1-4-8-13/h1-12,15H
InChIKeyUUXFKXLBVULIQF-UHFFFAOYSA-N
MW267.28 g/mol
LogP3.65
Rot. Bonds6

About (1-oxo-1,4-diphenylbut-3-en-2-yl) nitrite

(1-oxo-1,4-diphenylbut-3-en-2-yl) nitrite (PubChem CID 174665689) has the molecular formula C16H13NO3 and a molecular weight of 267.28 g/mol. Its IUPAC name is (1-oxo-1,4-diphenylbut-3-en-2-yl) nitrite.

Molecular Properties

Compound Name(1-oxo-1,4-diphenylbut-3-en-2-yl) nitrite
PubChem CID174665689
Molecular FormulaC16H13NO3
Molecular Weight267.28 g/mol
Exact Mass267.09
IUPAC Name(1-oxo-1,4-diphenylbut-3-en-2-yl) nitrite
SMILESO=NOC(C=Cc1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C16H13NO3/c18-16(14-9-5-2-6-10-14)15(20-17-19)12-11-13-7-3-1-4-8-13/h1-12,15H
InChIKeyUUXFKXLBVULIQF-UHFFFAOYSA-N
XLogP3.65
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1-bromo-3-phenylprop-2-enyl) nitrite
CID 174705390
(E)-2-methoxy-4-phenylbut-3-enoic acid
CID 11217749
(E,2R,3R)-3-hydroxy-2-methyl-1,5-diphenylpent-4-en-1-one
CID 15271770
(E)-2-benzoyl-1,5-diphenylpent-4-ene-1,3-dione
CID 175303406
2-benzoyl-1,5-diphenylpent-4-ene-1,3-dione
CID 164898898
[(Z)-4-phenylbut-3-en-2-yl] benzoate
CID 10444919
N-[(E)-1,3-diphenylprop-2-enoxy]-1,1-diphenylmethanimine
CID 45378873
[(1R)-2-oxo-1,2-diphenylethyl] (E)-3-phenylprop-2-enoate
CID 776025
[(E)-3-chloro-3-nitrosoprop-1-enyl]benzene
CID 123825295
2-[(E)-2-phenylethenyl]butanedioic acid
CID 23424304
3-phenylprop-2-ene-1,1-diol
CID 54432533
(2-hydroxy-3-oxo-3-phenylpropyl) (E)-3-phenylprop-2-enoate
CID 11197215

Frequently Asked Questions

What is the IUPAC name of (1-oxo-1,4-diphenylbut-3-en-2-yl) nitrite?
The IUPAC name of (1-oxo-1,4-diphenylbut-3-en-2-yl) nitrite (CID 174665689) is (1-oxo-1,4-diphenylbut-3-en-2-yl) nitrite.
What is the SMILES notation for (1-oxo-1,4-diphenylbut-3-en-2-yl) nitrite?
The canonical SMILES for (1-oxo-1,4-diphenylbut-3-en-2-yl) nitrite is O=NOC(C=Cc1ccccc1)C(=O)c1ccccc1.
What is the InChIKey of (1-oxo-1,4-diphenylbut-3-en-2-yl) nitrite?
The InChIKey is UUXFKXLBVULIQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO3/c18-16(14-9-5-2-6-10-14)15(20-17-19)12-11-13-7-3-1-4-8-13/h1-12,15H.
What are the key properties of (1-oxo-1,4-diphenylbut-3-en-2-yl) nitrite?
(1-oxo-1,4-diphenylbut-3-en-2-yl) nitrite has a molecular weight of 267.28 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-oxo-1,4-diphenylbut-3-en-2-yl) nitrite is sourced from PubChem (CID 174665689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).