N-(4-nitrophenyl)-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide

C16H13N3O5 — CID 18886636

IUPACN-(4-nitrophenyl)-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
SMILESO=C(CN1C(=O)COc2ccccc21)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H13N3O5/c20-15(17-11-5-7-12(8-6-11)19(22)23)9-18-13-3-1-2-4-14(13)24-10-16(18)21/h1-8H,9-10H2,(H,17,20)
InChIKeyQNNMDNBWQXAORO-UHFFFAOYSA-N
MW327.30 g/mol
LogP1.96
Rot. Bonds4

About N-(4-nitrophenyl)-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide

N-(4-nitrophenyl)-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide (PubChem CID 18886636) has the molecular formula C16H13N3O5 and a molecular weight of 327.30 g/mol. Its IUPAC name is N-(4-nitrophenyl)-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide.

Molecular Properties

Compound NameN-(4-nitrophenyl)-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
PubChem CID18886636
Molecular FormulaC16H13N3O5
Molecular Weight327.30 g/mol
Exact Mass327.09
IUPAC NameN-(4-nitrophenyl)-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
SMILESO=C(CN1C(=O)COc2ccccc21)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H13N3O5/c20-15(17-11-5-7-12(8-6-11)19(22)23)9-18-13-3-1-2-4-14(13)24-10-16(18)21/h1-8H,9-10H2,(H,17,20)
InChIKeyQNNMDNBWQXAORO-UHFFFAOYSA-N
XLogP1.96
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.30
LogP ≤ 51.96
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-(4-tert-butylphenyl)-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 8779827
N-(4-methoxyphenyl)-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 1455414
N-[4-(difluoromethylsulfonyl)phenyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 26898570
N-(3-fluorophenyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 9072356
N-(4-nitrophenyl)-2-[3-oxo-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-4-yl]acetamide
CID 39086120
N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 8559073
2-(4-nitrophenoxy)ethyl 2-(3-oxo-1,4-benzoxazin-4-yl)acetate
CID 18886672
N-[4-(2-chlorophenoxy)phenyl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 24529854
N-[(4-acetamidophenyl)methyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 24628961
N-(3-methylsulfanylphenyl)-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 6460021
N-(2-chlorophenyl)-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 2993365
2-(2,3-dioxoindol-1-yl)-N-(4-nitrophenyl)acetamide
CID 3704400

Frequently Asked Questions

What is the IUPAC name of N-(4-nitrophenyl)-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide?
The IUPAC name of N-(4-nitrophenyl)-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide (CID 18886636) is N-(4-nitrophenyl)-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide.
What is the SMILES notation for N-(4-nitrophenyl)-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide?
The canonical SMILES for N-(4-nitrophenyl)-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide is O=C(CN1C(=O)COc2ccccc21)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(4-nitrophenyl)-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide?
The InChIKey is QNNMDNBWQXAORO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O5/c20-15(17-11-5-7-12(8-6-11)19(22)23)9-18-13-3-1-2-4-14(13)24-10-16(18)21/h1-8H,9-10H2,(H,17,20).
What are the key properties of N-(4-nitrophenyl)-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide?
N-(4-nitrophenyl)-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide has a molecular weight of 327.30 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-nitrophenyl)-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide is sourced from PubChem (CID 18886636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).