6-nitro-4-(2-oxobutyl)-1,4-benzoxazin-3-one

C12H12N2O5 — CID 62040824

IUPAC6-nitro-4-(2-oxobutyl)-1,4-benzoxazin-3-one
SMILESCCC(=O)CN1C(=O)COc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C12H12N2O5/c1-2-9(15)6-13-10-5-8(14(17)18)3-4-11(10)19-7-12(13)16/h3-5H,2,6-7H2,1H3
InChIKeyBNZQRAVDQWFZEU-UHFFFAOYSA-N
MW264.24 g/mol
LogP1.30
Rot. Bonds4

About 6-nitro-4-(2-oxobutyl)-1,4-benzoxazin-3-one

6-nitro-4-(2-oxobutyl)-1,4-benzoxazin-3-one (PubChem CID 62040824) has the molecular formula C12H12N2O5 and a molecular weight of 264.24 g/mol. Its IUPAC name is 6-nitro-4-(2-oxobutyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-nitro-4-(2-oxobutyl)-1,4-benzoxazin-3-one
PubChem CID62040824
Molecular FormulaC12H12N2O5
Molecular Weight264.24 g/mol
Exact Mass264.07
IUPAC Name6-nitro-4-(2-oxobutyl)-1,4-benzoxazin-3-one
SMILESCCC(=O)CN1C(=O)COc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C12H12N2O5/c1-2-9(15)6-13-10-5-8(14(17)18)3-4-11(10)19-7-12(13)16/h3-5H,2,6-7H2,1H3
InChIKeyBNZQRAVDQWFZEU-UHFFFAOYSA-N
XLogP1.30
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.24
LogP ≤ 51.30
H-Bond Donors ≤ 50
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

2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-propan-2-ylacetamide
CID 17416345
4-[2-(ethylaminomethyl)prop-2-enyl]-6-nitro-1,4-benzoxazin-3-one
CID 103071991
N-[2-(methylamino)ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride
CID 119500668
N,N-dimethyl-3-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 11323826
N-(3-methylbutyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 36663901
N'-ethyl-N'-(4-methylphenyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetohydrazide
CID 9092770
methyl 3-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 43479529
2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-prop-2-enylacetamide
CID 9076666
4-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-6-nitro-1,4-benzoxazin-3-one
CID 17417985
2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetonitrile
CID 14402878
N-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 8533458
4-methyl-4-[[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]pentanoic acid
CID 119204192

Frequently Asked Questions

What is the IUPAC name of 6-nitro-4-(2-oxobutyl)-1,4-benzoxazin-3-one?
The IUPAC name of 6-nitro-4-(2-oxobutyl)-1,4-benzoxazin-3-one (CID 62040824) is 6-nitro-4-(2-oxobutyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-nitro-4-(2-oxobutyl)-1,4-benzoxazin-3-one?
The canonical SMILES for 6-nitro-4-(2-oxobutyl)-1,4-benzoxazin-3-one is CCC(=O)CN1C(=O)COc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 6-nitro-4-(2-oxobutyl)-1,4-benzoxazin-3-one?
The InChIKey is BNZQRAVDQWFZEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O5/c1-2-9(15)6-13-10-5-8(14(17)18)3-4-11(10)19-7-12(13)16/h3-5H,2,6-7H2,1H3.
What are the key properties of 6-nitro-4-(2-oxobutyl)-1,4-benzoxazin-3-one?
6-nitro-4-(2-oxobutyl)-1,4-benzoxazin-3-one has a molecular weight of 264.24 g/mol, XLogP of 1.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-4-(2-oxobutyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 62040824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).