6-amino-5,7-dichloro-4H-1,4-benzoxazin-3-one

C8H6Cl2N2O2 — CID 82231475

IUPAC6-amino-5,7-dichloro-4H-1,4-benzoxazin-3-one
SMILESNc1c(Cl)cc2c(c1Cl)NC(=O)CO2
InChIInChI=1S/C8H6Cl2N2O2/c9-3-1-4-8(6(10)7(3)11)12-5(13)2-14-4/h1H,2,11H2,(H,12,13)
InChIKeyHVAASHITTRASMT-UHFFFAOYSA-N
MW233.05 g/mol
LogP1.91
Rot. Bonds

About 6-amino-5,7-dichloro-4H-1,4-benzoxazin-3-one

6-amino-5,7-dichloro-4H-1,4-benzoxazin-3-one (PubChem CID 82231475) has the molecular formula C8H6Cl2N2O2 and a molecular weight of 233.05 g/mol. Its IUPAC name is 6-amino-5,7-dichloro-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-amino-5,7-dichloro-4H-1,4-benzoxazin-3-one
PubChem CID82231475
Molecular FormulaC8H6Cl2N2O2
Molecular Weight233.05 g/mol
Exact Mass231.98
IUPAC Name6-amino-5,7-dichloro-4H-1,4-benzoxazin-3-one
SMILESNc1c(Cl)cc2c(c1Cl)NC(=O)CO2
InChIInChI=1S/C8H6Cl2N2O2/c9-3-1-4-8(6(10)7(3)11)12-5(13)2-14-4/h1H,2,11H2,(H,12,13)
InChIKeyHVAASHITTRASMT-UHFFFAOYSA-N
XLogP1.91
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.05
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

5-amino-7-tert-butyl-4H-1,4-benzoxazin-3-one
CID 84740302
6-(aminomethyl)-7-chloro-4H-1,4-benzoxazin-3-one
CID 59298732
(7-chloro-3-oxo-4H-1,4-benzoxazin-5-yl)-methyl-oxoazanium
CID 89378856
7-amino-6-(2,5-dichlorophenoxy)-4H-1,4-benzoxazin-3-one
CID 43479367
7-(aminomethyl)-6-chloro-4H-1,4-benzoxazin-3-one
CID 82508575
6-amino-7-methyl-4H-1,4-benzoxazin-3-one
CID 16765287
7-amino-6-methyl-4H-1,4-benzoxazin-3-one
CID 19908759
6-amino-5,8-dimethyl-4H-1,4-benzoxazin-3-one
CID 82229995
6-amino-7-ethyl-4H-1,4-benzoxazin-3-one
CID 19908782
3-chloro-5-(5-chloro-3-oxo-4H-1,4-benzoxazin-6-yl)benzenesulfonamide
CID 167830782
7-amino-6-(3-chlorophenoxy)-4H-1,4-benzoxazin-3-one
CID 43479385
7-amino-6-(2-chloro-4-fluoroanilino)-4H-1,4-benzoxazin-3-one
CID 43479312

Frequently Asked Questions

What is the IUPAC name of 6-amino-5,7-dichloro-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-amino-5,7-dichloro-4H-1,4-benzoxazin-3-one (CID 82231475) is 6-amino-5,7-dichloro-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-amino-5,7-dichloro-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-amino-5,7-dichloro-4H-1,4-benzoxazin-3-one is Nc1c(Cl)cc2c(c1Cl)NC(=O)CO2.
What is the InChIKey of 6-amino-5,7-dichloro-4H-1,4-benzoxazin-3-one?
The InChIKey is HVAASHITTRASMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6Cl2N2O2/c9-3-1-4-8(6(10)7(3)11)12-5(13)2-14-4/h1H,2,11H2,(H,12,13).
What are the key properties of 6-amino-5,7-dichloro-4H-1,4-benzoxazin-3-one?
6-amino-5,7-dichloro-4H-1,4-benzoxazin-3-one has a molecular weight of 233.05 g/mol, XLogP of 1.91, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5,7-dichloro-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 82231475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).