(E)-3-(2-nitrophenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide

C17H13N3O5 — CID 35530170

IUPAC(E)-3-(2-nitrophenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccccc1[N+](=O)[O-])Nc1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C17H13N3O5/c21-16(8-5-11-3-1-2-4-14(11)20(23)24)18-12-6-7-15-13(9-12)19-17(22)10-25-15/h1-9H,10H2,(H,18,21)(H,19,22)/b8-5+
InChIKeyZGFITMUDRFWZSF-VMPITWQZSA-N
MW339.31 g/mol
LogP2.58
Rot. Bonds4

About (E)-3-(2-nitrophenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide

(E)-3-(2-nitrophenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide (PubChem CID 35530170) has the molecular formula C17H13N3O5 and a molecular weight of 339.31 g/mol. Its IUPAC name is (E)-3-(2-nitrophenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-nitrophenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide
PubChem CID35530170
Molecular FormulaC17H13N3O5
Molecular Weight339.31 g/mol
Exact Mass339.09
IUPAC Name(E)-3-(2-nitrophenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccccc1[N+](=O)[O-])Nc1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C17H13N3O5/c21-16(8-5-11-3-1-2-4-14(11)20(23)24)18-12-6-7-15-13(9-12)19-17(22)10-25-15/h1-9H,10H2,(H,18,21)(H,19,22)/b8-5+
InChIKeyZGFITMUDRFWZSF-VMPITWQZSA-N
XLogP2.58
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.31
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(2-methoxyphenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide
CID 51153506
(E)-3-(2-ethoxyphenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide
CID 34039399
(E)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)-3-thiophen-2-ylprop-2-enamide
CID 51153507
3-methyl-4-nitro-N-(3-oxo-4H-1,4-benzoxazin-6-yl)benzamide
CID 34040603
4-chloro-3-nitro-N-(3-oxo-4H-1,4-benzoxazin-6-yl)benzamide
CID 35529834
N-(4-methylphenyl)-3-(2-nitrophenyl)prop-2-enamide
CID 690173
(Z)-N-(4-methylphenyl)-3-(2-nitrophenyl)prop-2-enamide
CID 2303612
2-(2-nitrophenyl)-N-(3-oxo-4H-1,4-benzoxazin-7-yl)acetamide
CID 110493138
(E)-3-[4-(difluoromethoxy)phenyl]-N-(3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide
CID 51153400
(E)-3-(9-ethylcarbazol-3-yl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide
CID 34075573
(E)-3-(3-fluorophenyl)-N-(3-oxo-4H-1,4-benzoxazin-7-yl)prop-2-enamide
CID 110493178
(E)-3-(2-nitrophenyl)-N-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 2684287

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-nitrophenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide?
The IUPAC name of (E)-3-(2-nitrophenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide (CID 35530170) is (E)-3-(2-nitrophenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(2-nitrophenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(2-nitrophenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide is O=C(/C=C/c1ccccc1[N+](=O)[O-])Nc1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of (E)-3-(2-nitrophenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide?
The InChIKey is ZGFITMUDRFWZSF-VMPITWQZSA-N. The full InChI is InChI=1S/C17H13N3O5/c21-16(8-5-11-3-1-2-4-14(11)20(23)24)18-12-6-7-15-13(9-12)19-17(22)10-25-15/h1-9H,10H2,(H,18,21)(H,19,22)/b8-5+.
What are the key properties of (E)-3-(2-nitrophenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide?
(E)-3-(2-nitrophenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide has a molecular weight of 339.31 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-nitrophenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide is sourced from PubChem (CID 35530170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).