4-(4-methoxybutyl)-6-nitro-1,4-benzoxazin-3-one

C13H16N2O5 — CID 58005522

IUPAC4-(4-methoxybutyl)-6-nitro-1,4-benzoxazin-3-one
SMILESCOCCCCN1C(=O)COc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C13H16N2O5/c1-19-7-3-2-6-14-11-8-10(15(17)18)4-5-12(11)20-9-13(14)16/h4-5,8H,2-3,6-7,9H2,1H3
InChIKeyWVHCISLDRNYCQY-UHFFFAOYSA-N
MW280.28 g/mol
LogP1.75
Rot. Bonds6

About 4-(4-methoxybutyl)-6-nitro-1,4-benzoxazin-3-one

4-(4-methoxybutyl)-6-nitro-1,4-benzoxazin-3-one (PubChem CID 58005522) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is 4-(4-methoxybutyl)-6-nitro-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-(4-methoxybutyl)-6-nitro-1,4-benzoxazin-3-one
PubChem CID58005522
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name4-(4-methoxybutyl)-6-nitro-1,4-benzoxazin-3-one
SMILESCOCCCCN1C(=O)COc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C13H16N2O5/c1-19-7-3-2-6-14-11-8-10(15(17)18)4-5-12(11)20-9-13(14)16/h4-5,8H,2-3,6-7,9H2,1H3
InChIKeyWVHCISLDRNYCQY-UHFFFAOYSA-N
XLogP1.75
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 43479529
6-bromo-4-(3-methoxypropyl)-1,4-benzoxazin-3-one
CID 23148519
N,N-dimethyl-3-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 11323826
4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-nitro-1,4-benzoxazin-3-one
CID 58653174
6-nitro-4-(2-oxobutyl)-1,4-benzoxazin-3-one
CID 62040824
2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetonitrile
CID 14402878
2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-propan-2-ylacetamide
CID 17416345
6-(cyclopropylmethyl)-4-(3-methoxypropyl)-1,4-benzoxazin-3-one
CID 58483740
4-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)but-2-enoic acid
CID 76940849
4-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-6-nitro-1,4-benzoxazin-3-one
CID 17417985
N-[(2-methoxyphenyl)methyl]-N-methyl-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 24546622
N-[2-(methylamino)ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride
CID 119500668

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxybutyl)-6-nitro-1,4-benzoxazin-3-one?
The IUPAC name of 4-(4-methoxybutyl)-6-nitro-1,4-benzoxazin-3-one (CID 58005522) is 4-(4-methoxybutyl)-6-nitro-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-(4-methoxybutyl)-6-nitro-1,4-benzoxazin-3-one?
The canonical SMILES for 4-(4-methoxybutyl)-6-nitro-1,4-benzoxazin-3-one is COCCCCN1C(=O)COc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 4-(4-methoxybutyl)-6-nitro-1,4-benzoxazin-3-one?
The InChIKey is WVHCISLDRNYCQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5/c1-19-7-3-2-6-14-11-8-10(15(17)18)4-5-12(11)20-9-13(14)16/h4-5,8H,2-3,6-7,9H2,1H3.
What are the key properties of 4-(4-methoxybutyl)-6-nitro-1,4-benzoxazin-3-one?
4-(4-methoxybutyl)-6-nitro-1,4-benzoxazin-3-one has a molecular weight of 280.28 g/mol, XLogP of 1.75, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxybutyl)-6-nitro-1,4-benzoxazin-3-one is sourced from PubChem (CID 58005522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).