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

C16H14N4O5 — CID 39060642

IUPACN-(3-methyl-2-pyridinyl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
SMILESCc1cccnc1NC(=O)CN1CC(=O)Oc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C16H14N4O5/c1-10-3-2-6-17-16(10)18-14(21)8-19-9-15(22)25-13-7-11(20(23)24)4-5-12(13)19/h2-7H,8-9H2,1H3,(H,17,18,21)
InChIKeyAAGYHIPEXXTIIX-UHFFFAOYSA-N
MW342.31 g/mol
LogP1.66
Rot. Bonds4

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

N-(3-methyl-2-pyridinyl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide (PubChem CID 39060642) has the molecular formula C16H14N4O5 and a molecular weight of 342.31 g/mol. Its IUPAC name is N-(3-methyl-2-pyridinyl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide.

Molecular Properties

Compound NameN-(3-methyl-2-pyridinyl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
PubChem CID39060642
Molecular FormulaC16H14N4O5
Molecular Weight342.31 g/mol
Exact Mass342.10
IUPAC NameN-(3-methyl-2-pyridinyl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
SMILESCc1cccnc1NC(=O)CN1CC(=O)Oc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C16H14N4O5/c1-10-3-2-6-17-16(10)18-14(21)8-19-9-15(22)25-13-7-11(20(23)24)4-5-12(13)19/h2-7H,8-9H2,1H3,(H,17,18,21)
InChIKeyAAGYHIPEXXTIIX-UHFFFAOYSA-N
XLogP1.66
TPSA114.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.31
LogP ≤ 51.66
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-(5-methyl-2-pyridinyl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39060609
N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39069829
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-(2-methoxyphenyl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39060500
N-(4-bromophenyl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39060476
N-(2-methoxy-5-nitrophenyl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39060413
methyl 2-[[2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]benzoate
CID 39060441
2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(2,4,5-trichlorophenyl)acetamide
CID 39060542
methyl 3-[[2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]benzoate
CID 39060589
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

Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-2-pyridinyl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide?
The IUPAC name of N-(3-methyl-2-pyridinyl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide (CID 39060642) is N-(3-methyl-2-pyridinyl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide.
What is the SMILES notation for N-(3-methyl-2-pyridinyl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide?
The canonical SMILES for N-(3-methyl-2-pyridinyl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide is Cc1cccnc1NC(=O)CN1CC(=O)Oc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of N-(3-methyl-2-pyridinyl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide?
The InChIKey is AAGYHIPEXXTIIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O5/c1-10-3-2-6-17-16(10)18-14(21)8-19-9-15(22)25-13-7-11(20(23)24)4-5-12(13)19/h2-7H,8-9H2,1H3,(H,17,18,21).
What are the key properties of N-(3-methyl-2-pyridinyl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide?
N-(3-methyl-2-pyridinyl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide has a molecular weight of 342.31 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-2-pyridinyl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide is sourced from PubChem (CID 39060642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).