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

C10H9N2O5- — CID 22667843

IUPAC2-(6-nitro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetate
SMILESO=C([O-])CC1CNc2cc([N+](=O)[O-])ccc2O1
InChIInChI=1S/C10H10N2O5/c13-10(14)4-7-5-11-8-3-6(12(15)16)1-2-9(8)17-7/h1-3,7,11H,4-5H2,(H,13,14)/p-1
InChIKeyKPBVXPIGDCTLDJ-UHFFFAOYSA-M
MW237.19 g/mol
LogP-0.09
Rot. Bonds3

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

2-(6-nitro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetate (PubChem CID 22667843) has the molecular formula C10H9N2O5- and a molecular weight of 237.19 g/mol. Its IUPAC name is 2-(6-nitro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetate.

Molecular Properties

Compound Name2-(6-nitro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetate
PubChem CID22667843
Molecular FormulaC10H9N2O5-
Molecular Weight237.19 g/mol
Exact Mass237.05
IUPAC Name2-(6-nitro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetate
SMILESO=C([O-])CC1CNc2cc([N+](=O)[O-])ccc2O1
InChIInChI=1S/C10H10N2O5/c13-10(14)4-7-5-11-8-3-6(12(15)16)1-2-9(8)17-7/h1-3,7,11H,4-5H2,(H,13,14)/p-1
InChIKeyKPBVXPIGDCTLDJ-UHFFFAOYSA-M
XLogP-0.09
TPSA104.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.19
LogP ≤ 5-0.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

1-(6-nitro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)propan-2-one
CID 59058792
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
1-(2-ethyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-morpholin-4-ylethanone
CID 82260983
2-ethyl-6-nitro-3,4-dihydro-2H-chromene
CID 118021532
2-ethyl-N-(2-hydroxyethyl)-3,4-dihydro-2H-1,4-benzoxazine-6-sulfonamide
CID 82355156
2,2-dimethyl-6-nitro-4H-1,4-benzoxazin-3-one;2,2-dimethyl-6-nitro-3,4-dihydro-1,4-benzoxazine
CID 159613320
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
2-(6-chloro-7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetic acid
CID 82720880
(2S)-2-hydroxy-6-nitro-2-(trifluoromethyl)-4H-1,4-benzoxazin-3-one
CID 7013842
N-[(2S)-2-(2-cyanoethyl)-3,4-dihydro-2H-1,4-benzoxazin-6-yl]-N-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamate
CID 154488816

Frequently Asked Questions

What is the IUPAC name of 2-(6-nitro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetate?
The IUPAC name of 2-(6-nitro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetate (CID 22667843) is 2-(6-nitro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetate.
What is the SMILES notation for 2-(6-nitro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetate?
The canonical SMILES for 2-(6-nitro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetate is O=C([O-])CC1CNc2cc([N+](=O)[O-])ccc2O1.
What is the InChIKey of 2-(6-nitro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetate?
The InChIKey is KPBVXPIGDCTLDJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H10N2O5/c13-10(14)4-7-5-11-8-3-6(12(15)16)1-2-9(8)17-7/h1-3,7,11H,4-5H2,(H,13,14)/p-1.
What are the key properties of 2-(6-nitro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetate?
2-(6-nitro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetate has a molecular weight of 237.19 g/mol, XLogP of -0.09, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-nitro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetate is sourced from PubChem (CID 22667843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).