2-chloro-1-(7-nitro-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone

C10H9ClN2O4 — CID 14880548

IUPAC2-chloro-1-(7-nitro-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
SMILESO=C(CCl)N1CCOc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C10H9ClN2O4/c11-6-10(14)12-3-4-17-9-5-7(13(15)16)1-2-8(9)12/h1-2,5H,3-4,6H2
InChIKeyIQVWEUCVJPLEIF-UHFFFAOYSA-N
MW256.64 g/mol
LogP1.56
Rot. Bonds2

About 2-chloro-1-(7-nitro-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone

2-chloro-1-(7-nitro-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone (PubChem CID 14880548) has the molecular formula C10H9ClN2O4 and a molecular weight of 256.64 g/mol. Its IUPAC name is 2-chloro-1-(7-nitro-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone.

Molecular Properties

Compound Name2-chloro-1-(7-nitro-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
PubChem CID14880548
Molecular FormulaC10H9ClN2O4
Molecular Weight256.64 g/mol
Exact Mass256.03
IUPAC Name2-chloro-1-(7-nitro-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
SMILESO=C(CCl)N1CCOc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C10H9ClN2O4/c11-6-10(14)12-3-4-17-9-5-7(13(15)16)1-2-8(9)12/h1-2,5H,3-4,6H2
InChIKeyIQVWEUCVJPLEIF-UHFFFAOYSA-N
XLogP1.56
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.64
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

tert-butyl N-[2-(7-nitro-2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]carbamate
CID 174735072
2-chloro-1-(6-hydroxy-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 10609360
2-chloro-1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 14880523
7-nitro-4-(2,2,2-trifluoroethyl)-2,3-dihydro-1,4-benzoxazine
CID 16659312
propan-2-yl 8-nitro-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxylate
CID 67264272
3-chloro-1-(5-nitro-2,3-dihydroindol-1-yl)propan-1-one
CID 2782274
1-(7-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-3,3,3-trifluoropropan-1-one
CID 166358373
2-(7-nitro-2,3-dihydro-1,4-benzoxazin-4-yl)ethyl methanesulfinate
CID 118889025
N-methyl-2-(6-nitro-2,3-dihydro-1,4-benzoxazin-4-yl)ethanamine
CID 143919927
3-(methylamino)-1-(7-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-one
CID 83632912
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-5-nitro-2-piperidin-1-ylbenzamide
CID 39820467
ethane;4-[(1-methylpiperidin-4-yl)methyl]-7-nitro-2,3-dihydro-1,4-benzoxazine;2-methylpropane
CID 172622661

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(7-nitro-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone?
The IUPAC name of 2-chloro-1-(7-nitro-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone (CID 14880548) is 2-chloro-1-(7-nitro-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone.
What is the SMILES notation for 2-chloro-1-(7-nitro-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone?
The canonical SMILES for 2-chloro-1-(7-nitro-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone is O=C(CCl)N1CCOc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 2-chloro-1-(7-nitro-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone?
The InChIKey is IQVWEUCVJPLEIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN2O4/c11-6-10(14)12-3-4-17-9-5-7(13(15)16)1-2-8(9)12/h1-2,5H,3-4,6H2.
What are the key properties of 2-chloro-1-(7-nitro-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone?
2-chloro-1-(7-nitro-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone has a molecular weight of 256.64 g/mol, XLogP of 1.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(7-nitro-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone is sourced from PubChem (CID 14880548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).