N-(5-methyl-2-pyridinyl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide

C16H14N4O5 — CID 39060609

IUPACN-(5-methyl-2-pyridinyl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
SMILESCc1ccc(NC(=O)CN2CC(=O)Oc3cc([N+](=O)[O-])ccc32)nc1
InChIInChI=1S/C16H14N4O5/c1-10-2-5-14(17-7-10)18-15(21)8-19-9-16(22)25-13-6-11(20(23)24)3-4-12(13)19/h2-7H,8-9H2,1H3,(H,17,18,21)
InChIKeySNHIJFPEVZUAQR-UHFFFAOYSA-N
MW342.31 g/mol
LogP1.66
Rot. Bonds4

About N-(5-methyl-2-pyridinyl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide

N-(5-methyl-2-pyridinyl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide (PubChem CID 39060609) has the molecular formula C16H14N4O5 and a molecular weight of 342.31 g/mol. Its IUPAC name is N-(5-methyl-2-pyridinyl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide.

Molecular Properties

Compound NameN-(5-methyl-2-pyridinyl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
PubChem CID39060609
Molecular FormulaC16H14N4O5
Molecular Weight342.31 g/mol
Exact Mass342.10
IUPAC NameN-(5-methyl-2-pyridinyl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
SMILESCc1ccc(NC(=O)CN2CC(=O)Oc3cc([N+](=O)[O-])ccc32)nc1
InChIInChI=1S/C16H14N4O5/c1-10-2-5-14(17-7-10)18-15(21)8-19-9-16(22)25-13-6-11(20(23)24)3-4-12(13)19/h2-7H,8-9H2,1H3,(H,17,18,21)
InChIKeySNHIJFPEVZUAQR-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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Frequently Asked Questions

What is the IUPAC name of N-(5-methyl-2-pyridinyl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide?
The IUPAC name of N-(5-methyl-2-pyridinyl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide (CID 39060609) is N-(5-methyl-2-pyridinyl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide.
What is the SMILES notation for N-(5-methyl-2-pyridinyl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide?
The canonical SMILES for N-(5-methyl-2-pyridinyl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide is Cc1ccc(NC(=O)CN2CC(=O)Oc3cc([N+](=O)[O-])ccc32)nc1.
What is the InChIKey of N-(5-methyl-2-pyridinyl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide?
The InChIKey is SNHIJFPEVZUAQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O5/c1-10-2-5-14(17-7-10)18-15(21)8-19-9-16(22)25-13-6-11(20(23)24)3-4-12(13)19/h2-7H,8-9H2,1H3,(H,17,18,21).
What are the key properties of N-(5-methyl-2-pyridinyl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide?
N-(5-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-(5-methyl-2-pyridinyl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide is sourced from PubChem (CID 39060609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).