3-[(1Z,3E)-2-hydroxy-4-phenylbuta-1,3-dienyl]-7-nitro-1,4-benzoxazin-2-one

C18H12N2O5 — CID 135478018

IUPAC3-[(1Z,3E)-2-hydroxy-4-phenylbuta-1,3-dienyl]-7-nitro-1,4-benzoxazin-2-one
SMILESO=c1oc2cc([N+](=O)[O-])ccc2nc1/C=C(O)/C=C/c1ccccc1
InChIInChI=1S/C18H12N2O5/c21-14(8-6-12-4-2-1-3-5-12)11-16-18(22)25-17-10-13(20(23)24)7-9-15(17)19-16/h1-11,21H/b8-6+,14-11-
InChIKeyQKPASNLWYLQWLD-SQKGQWCESA-N
MW336.30 g/mol
LogP3.71
Rot. Bonds4

About 3-[(1Z,3E)-2-hydroxy-4-phenylbuta-1,3-dienyl]-7-nitro-1,4-benzoxazin-2-one

3-[(1Z,3E)-2-hydroxy-4-phenylbuta-1,3-dienyl]-7-nitro-1,4-benzoxazin-2-one (PubChem CID 135478018) has the molecular formula C18H12N2O5 and a molecular weight of 336.30 g/mol. Its IUPAC name is 3-[(1Z,3E)-2-hydroxy-4-phenylbuta-1,3-dienyl]-7-nitro-1,4-benzoxazin-2-one.

Molecular Properties

Compound Name3-[(1Z,3E)-2-hydroxy-4-phenylbuta-1,3-dienyl]-7-nitro-1,4-benzoxazin-2-one
PubChem CID135478018
Molecular FormulaC18H12N2O5
Molecular Weight336.30 g/mol
Exact Mass336.07
IUPAC Name3-[(1Z,3E)-2-hydroxy-4-phenylbuta-1,3-dienyl]-7-nitro-1,4-benzoxazin-2-one
SMILESO=c1oc2cc([N+](=O)[O-])ccc2nc1/C=C(O)/C=C/c1ccccc1
InChIInChI=1S/C18H12N2O5/c21-14(8-6-12-4-2-1-3-5-12)11-16-18(22)25-17-10-13(20(23)24)7-9-15(17)19-16/h1-11,21H/b8-6+,14-11-
InChIKeyQKPASNLWYLQWLD-SQKGQWCESA-N
XLogP3.71
TPSA106.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.30
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

3-[2-(furan-2-yl)-2-hydroxyethenyl]-7-nitro-1,4-benzoxazin-2-one
CID 3757948
3-[2-(2,4-dimethyl-1,3-oxazol-5-yl)-2-hydroxyethenyl]-7-nitro-1,4-benzoxazin-2-one
CID 3911721
3-[(Z)-2-hydroxy-3,3-dimethylbut-1-enyl]-6-nitro-1,4-benzoxazin-2-one
CID 135432680
6-chloro-3-[(Z)-2-hydroxy-2-(4-nitrophenyl)ethenyl]-1,4-benzoxazin-2-one
CID 135543161
6-nitro-2-(2-phenylethenyl)quinoline
CID 54158128
3-[(E)-3-(3-nitrophenyl)prop-2-enoyl]chromen-2-one
CID 6010921
7-chloro-3-[(1Z,3E)-2-hydroxy-4-phenylbuta-1,3-dienyl]-1H-quinoxalin-2-one
CID 135493823
6-nitro-2-(phenylsulfanylmethyl)-1,3-benzoxazole
CID 11471691
3-[(Z)-2-hydroxyprop-1-enyl]-7-methyl-1,4-benzoxazin-2-one
CID 135815350
6-nitro-2-[(Z)-2-phenylethenyl]-1H-benzimidazole
CID 92970296
(E)-N'-(6-nitro-1,3-benzothiazol-2-yl)-3-phenylprop-2-enehydrazide
CID 94844895
2-[3-(4-nitrophenyl)prop-2-enoyl]benzo[f]chromen-3-one
CID 71334579

Frequently Asked Questions

What is the IUPAC name of 3-[(1Z,3E)-2-hydroxy-4-phenylbuta-1,3-dienyl]-7-nitro-1,4-benzoxazin-2-one?
The IUPAC name of 3-[(1Z,3E)-2-hydroxy-4-phenylbuta-1,3-dienyl]-7-nitro-1,4-benzoxazin-2-one (CID 135478018) is 3-[(1Z,3E)-2-hydroxy-4-phenylbuta-1,3-dienyl]-7-nitro-1,4-benzoxazin-2-one.
What is the SMILES notation for 3-[(1Z,3E)-2-hydroxy-4-phenylbuta-1,3-dienyl]-7-nitro-1,4-benzoxazin-2-one?
The canonical SMILES for 3-[(1Z,3E)-2-hydroxy-4-phenylbuta-1,3-dienyl]-7-nitro-1,4-benzoxazin-2-one is O=c1oc2cc([N+](=O)[O-])ccc2nc1/C=C(O)/C=C/c1ccccc1.
What is the InChIKey of 3-[(1Z,3E)-2-hydroxy-4-phenylbuta-1,3-dienyl]-7-nitro-1,4-benzoxazin-2-one?
The InChIKey is QKPASNLWYLQWLD-SQKGQWCESA-N. The full InChI is InChI=1S/C18H12N2O5/c21-14(8-6-12-4-2-1-3-5-12)11-16-18(22)25-17-10-13(20(23)24)7-9-15(17)19-16/h1-11,21H/b8-6+,14-11-.
What are the key properties of 3-[(1Z,3E)-2-hydroxy-4-phenylbuta-1,3-dienyl]-7-nitro-1,4-benzoxazin-2-one?
3-[(1Z,3E)-2-hydroxy-4-phenylbuta-1,3-dienyl]-7-nitro-1,4-benzoxazin-2-one has a molecular weight of 336.30 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1Z,3E)-2-hydroxy-4-phenylbuta-1,3-dienyl]-7-nitro-1,4-benzoxazin-2-one is sourced from PubChem (CID 135478018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).