1-(6-nitro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)propan-2-one

C11H12N2O4 — CID 59058792

IUPAC1-(6-nitro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)propan-2-one
SMILESCC(=O)CC1CNc2cc([N+](=O)[O-])ccc2O1
InChIInChI=1S/C11H12N2O4/c1-7(14)4-9-6-12-10-5-8(13(15)16)2-3-11(10)17-9/h2-3,5,9,12H,4,6H2,1H3
InChIKeyUJQRYZOZFHVATO-UHFFFAOYSA-N
MW236.23 g/mol
LogP1.75
Rot. Bonds3

About 1-(6-nitro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)propan-2-one

1-(6-nitro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)propan-2-one (PubChem CID 59058792) has the molecular formula C11H12N2O4 and a molecular weight of 236.23 g/mol. Its IUPAC name is 1-(6-nitro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)propan-2-one.

Molecular Properties

Compound Name1-(6-nitro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)propan-2-one
PubChem CID59058792
Molecular FormulaC11H12N2O4
Molecular Weight236.23 g/mol
Exact Mass236.08
IUPAC Name1-(6-nitro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)propan-2-one
SMILESCC(=O)CC1CNc2cc([N+](=O)[O-])ccc2O1
InChIInChI=1S/C11H12N2O4/c1-7(14)4-9-6-12-10-5-8(13(15)16)2-3-11(10)17-9/h2-3,5,9,12H,4,6H2,1H3
InChIKeyUJQRYZOZFHVATO-UHFFFAOYSA-N
XLogP1.75
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 51.75
H-Bond Donors ≤ 51
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-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetate
CID 22667843
methyl 2-(6-chloro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetate
CID 59367933
(2R,3R)-3-hydroxy-7-nitro-2-propyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 15430149
2,2-dimethyl-6-nitro-4H-1,4-benzoxazin-3-one;2,2-dimethyl-6-nitro-3,4-dihydro-1,4-benzoxazine
CID 159613320
2-ethyl-6-nitro-3,4-dihydro-2H-chromene
CID 118021532
1-(3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)propan-2-one
CID 147447965
1-(2-ethyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-morpholin-4-ylethanone
CID 82260983
2-ethyl-N-(2-hydroxyethyl)-3,4-dihydro-2H-1,4-benzoxazine-6-sulfonamide
CID 82355156
1-(2-methyl-4-nitrophenyl)ethanone
CID 13043891
2,2-dimethyl-6-nitro-4H-1,4-benzoxazine-3-thione
CID 59410527
6-nitrospiro[4H-1,4-benzoxazine-2,1'-cyclobutane]-3-thione
CID 59410536
(2R)-6-nitro-2-phenyl-4H-1,4-benzoxazin-3-one
CID 52515478

Frequently Asked Questions

What is the IUPAC name of 1-(6-nitro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)propan-2-one?
The IUPAC name of 1-(6-nitro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)propan-2-one (CID 59058792) is 1-(6-nitro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)propan-2-one.
What is the SMILES notation for 1-(6-nitro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)propan-2-one?
The canonical SMILES for 1-(6-nitro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)propan-2-one is CC(=O)CC1CNc2cc([N+](=O)[O-])ccc2O1.
What is the InChIKey of 1-(6-nitro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)propan-2-one?
The InChIKey is UJQRYZOZFHVATO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O4/c1-7(14)4-9-6-12-10-5-8(13(15)16)2-3-11(10)17-9/h2-3,5,9,12H,4,6H2,1H3.
What are the key properties of 1-(6-nitro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)propan-2-one?
1-(6-nitro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)propan-2-one has a molecular weight of 236.23 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-nitro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)propan-2-one is sourced from PubChem (CID 59058792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).