2-[8-[(E)-2-(4-nitrophenyl)ethenyl]-2-oxo-3H-1,4-benzoxazin-4-yl]acetic acid

C18H14N2O6 — CID 162669033

IUPAC2-[8-[(E)-2-(4-nitrophenyl)ethenyl]-2-oxo-3H-1,4-benzoxazin-4-yl]acetic acid
SMILESO=C(O)CN1CC(=O)Oc2c(/C=C/c3ccc([N+](=O)[O-])cc3)cccc21
InChIInChI=1S/C18H14N2O6/c21-16(22)10-19-11-17(23)26-18-13(2-1-3-15(18)19)7-4-12-5-8-14(9-6-12)20(24)25/h1-9H,10-11H2,(H,21,22)/b7-4+
InChIKeyZDDVYHMNNOWAAZ-QPJJXVBHSA-N
MW354.32 g/mol
LogP2.58
Rot. Bonds5

About 2-[8-[(E)-2-(4-nitrophenyl)ethenyl]-2-oxo-3H-1,4-benzoxazin-4-yl]acetic acid

2-[8-[(E)-2-(4-nitrophenyl)ethenyl]-2-oxo-3H-1,4-benzoxazin-4-yl]acetic acid (PubChem CID 162669033) has the molecular formula C18H14N2O6 and a molecular weight of 354.32 g/mol. Its IUPAC name is 2-[8-[(E)-2-(4-nitrophenyl)ethenyl]-2-oxo-3H-1,4-benzoxazin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[8-[(E)-2-(4-nitrophenyl)ethenyl]-2-oxo-3H-1,4-benzoxazin-4-yl]acetic acid
PubChem CID162669033
Molecular FormulaC18H14N2O6
Molecular Weight354.32 g/mol
Exact Mass354.09
IUPAC Name2-[8-[(E)-2-(4-nitrophenyl)ethenyl]-2-oxo-3H-1,4-benzoxazin-4-yl]acetic acid
SMILESO=C(O)CN1CC(=O)Oc2c(/C=C/c3ccc([N+](=O)[O-])cc3)cccc21
InChIInChI=1S/C18H14N2O6/c21-16(22)10-19-11-17(23)26-18-13(2-1-3-15(18)19)7-4-12-5-8-14(9-6-12)20(24)25/h1-9H,10-11H2,(H,21,22)/b7-4+
InChIKeyZDDVYHMNNOWAAZ-QPJJXVBHSA-N
XLogP2.58
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.32
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Coumarin, 3-nitro-4-(4-phenyl-1-piperazinyl)-
CID 40084
2-[8-(4-methoxyphenyl)-2-oxo-3H-1,4-benzoxazin-4-yl]acetic acid
CID 162645015
2-[2-oxo-8-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-3H-1,4-benzoxazin-4-yl]acetic acid
CID 162647522
2-[2-oxo-8-[(E)-2-(4-phenylphenyl)ethenyl]-3H-1,4-benzoxazin-4-yl]acetic acid
CID 162650713
2-[8-[(E)-2-(4-tert-butylphenyl)ethenyl]-2-oxo-3H-1,4-benzoxazin-4-yl]acetic acid
CID 162656096
2-[8-[(E)-2-(4-methylphenyl)ethenyl]-2-oxo-3H-1,4-benzoxazin-4-yl]acetic acid
CID 162657085
2-[8-[(E)-2-(4-methoxyphenyl)ethenyl]-2-oxo-3H-1,4-benzoxazin-4-yl]acetic acid
CID 162659846
2-[8-[(E)-2-(4-fluorophenyl)ethenyl]-2-oxo-3H-1,4-benzoxazin-4-yl]acetic acid
CID 162660021
Aldose reductase-IN-5
CID 162661130
2-[2-oxo-8-[(E)-2-phenylethenyl]-3H-1,4-benzoxazin-4-yl]acetic acid
CID 162675375
2-(2-oxo-8-phenyl-3H-1,4-benzoxazin-4-yl)acetic acid
CID 162647829
2-(6-methyl-2-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)acetic acid
CID 24279047

Frequently Asked Questions

What is the IUPAC name of 2-[8-[(E)-2-(4-nitrophenyl)ethenyl]-2-oxo-3H-1,4-benzoxazin-4-yl]acetic acid?
The IUPAC name of 2-[8-[(E)-2-(4-nitrophenyl)ethenyl]-2-oxo-3H-1,4-benzoxazin-4-yl]acetic acid (CID 162669033) is 2-[8-[(E)-2-(4-nitrophenyl)ethenyl]-2-oxo-3H-1,4-benzoxazin-4-yl]acetic acid.
What is the SMILES notation for 2-[8-[(E)-2-(4-nitrophenyl)ethenyl]-2-oxo-3H-1,4-benzoxazin-4-yl]acetic acid?
The canonical SMILES for 2-[8-[(E)-2-(4-nitrophenyl)ethenyl]-2-oxo-3H-1,4-benzoxazin-4-yl]acetic acid is O=C(O)CN1CC(=O)Oc2c(/C=C/c3ccc([N+](=O)[O-])cc3)cccc21.
What is the InChIKey of 2-[8-[(E)-2-(4-nitrophenyl)ethenyl]-2-oxo-3H-1,4-benzoxazin-4-yl]acetic acid?
The InChIKey is ZDDVYHMNNOWAAZ-QPJJXVBHSA-N. The full InChI is InChI=1S/C18H14N2O6/c21-16(22)10-19-11-17(23)26-18-13(2-1-3-15(18)19)7-4-12-5-8-14(9-6-12)20(24)25/h1-9H,10-11H2,(H,21,22)/b7-4+.
What are the key properties of 2-[8-[(E)-2-(4-nitrophenyl)ethenyl]-2-oxo-3H-1,4-benzoxazin-4-yl]acetic acid?
2-[8-[(E)-2-(4-nitrophenyl)ethenyl]-2-oxo-3H-1,4-benzoxazin-4-yl]acetic acid has a molecular weight of 354.32 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[(E)-2-(4-nitrophenyl)ethenyl]-2-oxo-3H-1,4-benzoxazin-4-yl]acetic acid is sourced from PubChem (CID 162669033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).