N-methyl-N-[1-(3-nitrophenyl)ethyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide

C18H17N3O5 — CID 55408260

IUPACN-methyl-N-[1-(3-nitrophenyl)ethyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
SMILESCC(c1cccc([N+](=O)[O-])c1)N(C)C(=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C18H17N3O5/c1-11(12-4-3-5-14(8-12)21(24)25)20(2)18(23)13-6-7-16-15(9-13)19-17(22)10-26-16/h3-9,11H,10H2,1-2H3,(H,19,22)
InChIKeyWLXHMARCJMKUJR-UHFFFAOYSA-N
MW355.35 g/mol
LogP2.76
Rot. Bonds4

About N-methyl-N-[1-(3-nitrophenyl)ethyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide

N-methyl-N-[1-(3-nitrophenyl)ethyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide (PubChem CID 55408260) has the molecular formula C18H17N3O5 and a molecular weight of 355.35 g/mol. Its IUPAC name is N-methyl-N-[1-(3-nitrophenyl)ethyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide.

Molecular Properties

Compound NameN-methyl-N-[1-(3-nitrophenyl)ethyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
PubChem CID55408260
Molecular FormulaC18H17N3O5
Molecular Weight355.35 g/mol
Exact Mass355.12
IUPAC NameN-methyl-N-[1-(3-nitrophenyl)ethyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
SMILESCC(c1cccc([N+](=O)[O-])c1)N(C)C(=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C18H17N3O5/c1-11(12-4-3-5-14(8-12)21(24)25)20(2)18(23)13-6-7-16-15(9-13)19-17(22)10-26-16/h3-9,11H,10H2,1-2H3,(H,19,22)
InChIKeyWLXHMARCJMKUJR-UHFFFAOYSA-N
XLogP2.76
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 26461356
N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 42945844
N-methyl-N-[1-(3-nitrophenyl)ethyl]-1-oxo-2H-isoquinoline-3-carboxamide
CID 24674767
2-chloro-N-methyl-N-[1-(3-nitrophenyl)ethyl]benzamide
CID 18086811
2-benzyl-N-methyl-N-[1-(3-nitrophenyl)ethyl]-1,3-dioxoisoindole-5-carboxamide
CID 46601351
3-oxo-N-[(1S)-1-phenylethyl]-4H-1,4-benzoxazine-6-carboxamide
CID 59802754
2-(azetidin-3-yl)-N-methyl-N-[1-(3-nitrophenyl)ethyl]propanamide
CID 116678603
N-(3-nitrophenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 16615772
3-methoxy-N-methyl-N-[1-(3-nitrophenyl)ethyl]-4-phenylmethoxybenzamide
CID 55408434
4-[(4-fluorophenyl)sulfonylamino]-N-methyl-N-[1-(3-nitrophenyl)ethyl]benzamide
CID 46565388
N-methyl-N-[1-(3-nitrophenyl)ethyl]-1-propanoyl-2,3-dihydroindole-5-carboxamide
CID 55789656
N-butyl-N-methyl-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 110763786

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[1-(3-nitrophenyl)ethyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide?
The IUPAC name of N-methyl-N-[1-(3-nitrophenyl)ethyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide (CID 55408260) is N-methyl-N-[1-(3-nitrophenyl)ethyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide.
What is the SMILES notation for N-methyl-N-[1-(3-nitrophenyl)ethyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide?
The canonical SMILES for N-methyl-N-[1-(3-nitrophenyl)ethyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide is CC(c1cccc([N+](=O)[O-])c1)N(C)C(=O)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of N-methyl-N-[1-(3-nitrophenyl)ethyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide?
The InChIKey is WLXHMARCJMKUJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O5/c1-11(12-4-3-5-14(8-12)21(24)25)20(2)18(23)13-6-7-16-15(9-13)19-17(22)10-26-16/h3-9,11H,10H2,1-2H3,(H,19,22).
What are the key properties of N-methyl-N-[1-(3-nitrophenyl)ethyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide?
N-methyl-N-[1-(3-nitrophenyl)ethyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide has a molecular weight of 355.35 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[1-(3-nitrophenyl)ethyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 55408260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).