3-ethoxy-7-nitro-2H-1,3-benzoxazin-4-one

C10H10N2O5 — CID 57046327

IUPAC3-ethoxy-7-nitro-2H-1,3-benzoxazin-4-one
SMILESCCON1COc2cc([N+](=O)[O-])ccc2C1=O
InChIInChI=1S/C10H10N2O5/c1-2-17-11-6-16-9-5-7(12(14)15)3-4-8(9)10(11)13/h3-5H,2,6H2,1H3
InChIKeyLTMZDMFGIBVFRY-UHFFFAOYSA-N
MW238.20 g/mol
LogP1.34
Rot. Bonds3

About 3-ethoxy-7-nitro-2H-1,3-benzoxazin-4-one

3-ethoxy-7-nitro-2H-1,3-benzoxazin-4-one (PubChem CID 57046327) has the molecular formula C10H10N2O5 and a molecular weight of 238.20 g/mol. Its IUPAC name is 3-ethoxy-7-nitro-2H-1,3-benzoxazin-4-one.

Molecular Properties

Compound Name3-ethoxy-7-nitro-2H-1,3-benzoxazin-4-one
PubChem CID57046327
Molecular FormulaC10H10N2O5
Molecular Weight238.20 g/mol
Exact Mass238.06
IUPAC Name3-ethoxy-7-nitro-2H-1,3-benzoxazin-4-one
SMILESCCON1COc2cc([N+](=O)[O-])ccc2C1=O
InChIInChI=1S/C10H10N2O5/c1-2-17-11-6-16-9-5-7(12(14)15)3-4-8(9)10(11)13/h3-5H,2,6H2,1H3
InChIKeyLTMZDMFGIBVFRY-UHFFFAOYSA-N
XLogP1.34
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.20
LogP ≤ 51.34
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

4-methyl-8-nitro-2,3-dihydro-1,4-benzoxazepin-5-one
CID 67263378
2-(cyclopropylmethyl)-5-nitroisoindole-1,3-dione
CID 22502087
6,7-difluoro-3-(4-nitrophenyl)-2H-1,3-benzoxazin-4-one
CID 18452509
1,2-diethyl-6-nitro-2H-indol-3-one
CID 174530305
4-ethyl-8-nitro-2,3-dihydro-1H-1,4-benzodiazepin-5-one
CID 67263507
2-(7-cyano-4-oxo-2H-1,3-benzoxazin-3-yl)ethyl nitrate
CID 18997101
1-(3-bromo-2-ethoxycyclobutyl)oxy-2-fluoro-4-nitrobenzene
CID 113439946
2-ethoxy-6-nitro-3,4-dihydro-2H-chromene
CID 11253060
4-methyl-8-nitro-5H-1,4-benzoxazepin-3-one
CID 175121181
5-nitro-2-nonylisoindole-1,3-dione
CID 3089282
2-(4-ethylphenyl)-5-nitroisoindole-1,3-dione
CID 71321548
(1aR,2R,7bR)-2-(diethoxymethyl)-2-methyl-6-nitro-1a,7b-dihydrooxireno[2,3-c]chromene
CID 87740235

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-7-nitro-2H-1,3-benzoxazin-4-one?
The IUPAC name of 3-ethoxy-7-nitro-2H-1,3-benzoxazin-4-one (CID 57046327) is 3-ethoxy-7-nitro-2H-1,3-benzoxazin-4-one.
What is the SMILES notation for 3-ethoxy-7-nitro-2H-1,3-benzoxazin-4-one?
The canonical SMILES for 3-ethoxy-7-nitro-2H-1,3-benzoxazin-4-one is CCON1COc2cc([N+](=O)[O-])ccc2C1=O.
What is the InChIKey of 3-ethoxy-7-nitro-2H-1,3-benzoxazin-4-one?
The InChIKey is LTMZDMFGIBVFRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O5/c1-2-17-11-6-16-9-5-7(12(14)15)3-4-8(9)10(11)13/h3-5H,2,6H2,1H3.
What are the key properties of 3-ethoxy-7-nitro-2H-1,3-benzoxazin-4-one?
3-ethoxy-7-nitro-2H-1,3-benzoxazin-4-one has a molecular weight of 238.20 g/mol, XLogP of 1.34, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-7-nitro-2H-1,3-benzoxazin-4-one is sourced from PubChem (CID 57046327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).