(7-chloro-3-oxo-4H-1,4-benzoxazin-5-yl)-methyl-oxoazanium

C9H8ClN2O3+ — CID 89378856

IUPAC(7-chloro-3-oxo-4H-1,4-benzoxazin-5-yl)-methyl-oxoazanium
SMILESC[N+](=O)c1cc(Cl)cc2c1NC(=O)CO2
InChIInChI=1S/C9H7ClN2O3/c1-12(14)6-2-5(10)3-7-9(6)11-8(13)4-15-7/h2-3H,4H2,1H3/p+1
InChIKeyVXIIMANXDOVIEF-UHFFFAOYSA-O
MW227.63 g/mol
LogP1.71
Rot. Bonds1

About (7-chloro-3-oxo-4H-1,4-benzoxazin-5-yl)-methyl-oxoazanium

(7-chloro-3-oxo-4H-1,4-benzoxazin-5-yl)-methyl-oxoazanium (PubChem CID 89378856) has the molecular formula C9H8ClN2O3+ and a molecular weight of 227.63 g/mol. Its IUPAC name is (7-chloro-3-oxo-4H-1,4-benzoxazin-5-yl)-methyl-oxoazanium.

Molecular Properties

Compound Name(7-chloro-3-oxo-4H-1,4-benzoxazin-5-yl)-methyl-oxoazanium
PubChem CID89378856
Molecular FormulaC9H8ClN2O3+
Molecular Weight227.63 g/mol
Exact Mass227.02
IUPAC Name(7-chloro-3-oxo-4H-1,4-benzoxazin-5-yl)-methyl-oxoazanium
SMILESC[N+](=O)c1cc(Cl)cc2c1NC(=O)CO2
InChIInChI=1S/C9H7ClN2O3/c1-12(14)6-2-5(10)3-7-9(6)11-8(13)4-15-7/h2-3H,4H2,1H3/p+1
InChIKeyVXIIMANXDOVIEF-UHFFFAOYSA-O
XLogP1.71
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.63
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

6-amino-5,7-dichloro-4H-1,4-benzoxazin-3-one
CID 82231475
(3S)-7-chloro-3-methyl-5-nitro-3,4-dihydro-2H-1,4-benzoxazine
CID 15341393
5-amino-7-tert-butyl-4H-1,4-benzoxazin-3-one
CID 84740302
6-chloro-8-methoxy-4H-1,4-benzoxazin-3-one
CID 131059533
6,8-dichloro-4H-1,4-benzoxazin-3-one
CID 50878739
3-chloro-5-(5-chloro-3-oxo-4H-1,4-benzoxazin-6-yl)benzenesulfonamide
CID 167830782
7-chloro-1H-pyrido[3,4-b][1,4]oxazin-2-one
CID 55265376
N-(5-chloro-2-methoxyphenyl)-3-oxo-4H-1,4-benzoxazine-5-carboxamide
CID 110699743
6-[(3,5-dichlorophenyl)-hydroxymethyl]-4H-1,4-benzoxazin-3-one
CID 61082606
6-[2-aminoethyl(methyl)amino]-7-nitro-4H-1,4-benzoxazin-3-one
CID 62687384
6-amino-5,8-dimethyl-4H-1,4-benzoxazin-3-one
CID 82229995
5-fluoro-4H-1,4-benzoxazin-3-one
CID 54758768

Frequently Asked Questions

What is the IUPAC name of (7-chloro-3-oxo-4H-1,4-benzoxazin-5-yl)-methyl-oxoazanium?
The IUPAC name of (7-chloro-3-oxo-4H-1,4-benzoxazin-5-yl)-methyl-oxoazanium (CID 89378856) is (7-chloro-3-oxo-4H-1,4-benzoxazin-5-yl)-methyl-oxoazanium.
What is the SMILES notation for (7-chloro-3-oxo-4H-1,4-benzoxazin-5-yl)-methyl-oxoazanium?
The canonical SMILES for (7-chloro-3-oxo-4H-1,4-benzoxazin-5-yl)-methyl-oxoazanium is C[N+](=O)c1cc(Cl)cc2c1NC(=O)CO2.
What is the InChIKey of (7-chloro-3-oxo-4H-1,4-benzoxazin-5-yl)-methyl-oxoazanium?
The InChIKey is VXIIMANXDOVIEF-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H7ClN2O3/c1-12(14)6-2-5(10)3-7-9(6)11-8(13)4-15-7/h2-3H,4H2,1H3/p+1.
What are the key properties of (7-chloro-3-oxo-4H-1,4-benzoxazin-5-yl)-methyl-oxoazanium?
(7-chloro-3-oxo-4H-1,4-benzoxazin-5-yl)-methyl-oxoazanium has a molecular weight of 227.63 g/mol, XLogP of 1.71, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-3-oxo-4H-1,4-benzoxazin-5-yl)-methyl-oxoazanium is sourced from PubChem (CID 89378856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).