N-[(2-methoxyphenyl)methyl]-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide

C18H17N3O6 — CID 39068067

IUPACN-[(2-methoxyphenyl)methyl]-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
SMILESCOc1ccccc1CNC(=O)CN1CC(=O)Oc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C18H17N3O6/c1-26-15-5-3-2-4-12(15)9-19-17(22)10-20-11-18(23)27-16-8-13(21(24)25)6-7-14(16)20/h2-8H,9-11H2,1H3,(H,19,22)
InChIKeyQNLZZYYBUOIVGE-UHFFFAOYSA-N
MW371.35 g/mol
LogP1.65
Rot. Bonds6

About N-[(2-methoxyphenyl)methyl]-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide

N-[(2-methoxyphenyl)methyl]-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide (PubChem CID 39068067) has the molecular formula C18H17N3O6 and a molecular weight of 371.35 g/mol. Its IUPAC name is N-[(2-methoxyphenyl)methyl]-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide.

Molecular Properties

Compound NameN-[(2-methoxyphenyl)methyl]-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
PubChem CID39068067
Molecular FormulaC18H17N3O6
Molecular Weight371.35 g/mol
Exact Mass371.11
IUPAC NameN-[(2-methoxyphenyl)methyl]-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
SMILESCOc1ccccc1CNC(=O)CN1CC(=O)Oc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C18H17N3O6/c1-26-15-5-3-2-4-12(15)9-19-17(22)10-20-11-18(23)27-16-8-13(21(24)25)6-7-14(16)20/h2-8H,9-11H2,1H3,(H,19,22)
InChIKeyQNLZZYYBUOIVGE-UHFFFAOYSA-N
XLogP1.65
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.35
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

N-(2-methoxyphenyl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39060500
N-(2-methoxy-5-nitrophenyl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39060413
2-[[2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]acetic acid
CID 39067993
N-(4-methoxy-3-nitrophenyl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39060401
methyl 2-[[2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]benzoate
CID 39060441
methyl 3-[[2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]benzoate
CID 39060589
N-(3-acetamidophenyl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39060511
2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(4-propan-2-ylphenyl)acetamide
CID 39060417
N-(4-bromophenyl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39060476
N-(5-methyl-2-pyridinyl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39060609
N-(3-methyl-2-pyridinyl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39060642
N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39069829

Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxyphenyl)methyl]-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide?
The IUPAC name of N-[(2-methoxyphenyl)methyl]-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide (CID 39068067) is N-[(2-methoxyphenyl)methyl]-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide.
What is the SMILES notation for N-[(2-methoxyphenyl)methyl]-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide?
The canonical SMILES for N-[(2-methoxyphenyl)methyl]-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide is COc1ccccc1CNC(=O)CN1CC(=O)Oc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of N-[(2-methoxyphenyl)methyl]-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide?
The InChIKey is QNLZZYYBUOIVGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O6/c1-26-15-5-3-2-4-12(15)9-19-17(22)10-20-11-18(23)27-16-8-13(21(24)25)6-7-14(16)20/h2-8H,9-11H2,1H3,(H,19,22).
What are the key properties of N-[(2-methoxyphenyl)methyl]-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide?
N-[(2-methoxyphenyl)methyl]-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide has a molecular weight of 371.35 g/mol, XLogP of 1.65, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methoxyphenyl)methyl]-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide is sourced from PubChem (CID 39068067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).