6-(aminomethyl)-7-chloro-4H-1,4-benzoxazin-3-one

C9H9ClN2O2 — CID 59298732

IUPAC6-(aminomethyl)-7-chloro-4H-1,4-benzoxazin-3-one
SMILESNCc1cc2c(cc1Cl)OCC(=O)N2
InChIInChI=1S/C9H9ClN2O2/c10-6-2-8-7(1-5(6)3-11)12-9(13)4-14-8/h1-2H,3-4,11H2,(H,12,13)
InChIKeyPHCCOABVZBVISZ-UHFFFAOYSA-N
MW212.64 g/mol
LogP1.13
Rot. Bonds1

About 6-(aminomethyl)-7-chloro-4H-1,4-benzoxazin-3-one

6-(aminomethyl)-7-chloro-4H-1,4-benzoxazin-3-one (PubChem CID 59298732) has the molecular formula C9H9ClN2O2 and a molecular weight of 212.64 g/mol. Its IUPAC name is 6-(aminomethyl)-7-chloro-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(aminomethyl)-7-chloro-4H-1,4-benzoxazin-3-one
PubChem CID59298732
Molecular FormulaC9H9ClN2O2
Molecular Weight212.64 g/mol
Exact Mass212.04
IUPAC Name6-(aminomethyl)-7-chloro-4H-1,4-benzoxazin-3-one
SMILESNCc1cc2c(cc1Cl)OCC(=O)N2
InChIInChI=1S/C9H9ClN2O2/c10-6-2-8-7(1-5(6)3-11)12-9(13)4-14-8/h1-2H,3-4,11H2,(H,12,13)
InChIKeyPHCCOABVZBVISZ-UHFFFAOYSA-N
XLogP1.13
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.64
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

7-(aminomethyl)-6-chloro-4H-1,4-benzoxazin-3-one
CID 82508575
6-(aminomethyl)-7-fluoro-4H-1,4-benzoxazin-3-one
CID 59298314
6-amino-7-ethyl-4H-1,4-benzoxazin-3-one
CID 19908782
7-(1-aminopropan-2-ylamino)-6-chloro-4H-1,4-benzoxazin-3-one
CID 103388297
2-amino-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)acetamide
CID 43705147
7-amino-6-methyl-4H-1,4-benzoxazin-3-one
CID 19908759
6-amino-7-methyl-4H-1,4-benzoxazin-3-one
CID 16765287
6,7-difluoro-4H-1,4-benzoxazin-3-one
CID 46930344
sodium 6-chloro-3-oxo-4H-1,4-benzoxazine-7-sulfinate
CID 114287132
7-(2-bromobutanoyl)-6-chloro-4H-1,4-benzoxazin-3-one
CID 63386294
7-amino-6-(2,5-dichlorophenoxy)-4H-1,4-benzoxazin-3-one
CID 43479367
7-chloro-1H-pyrido[3,4-b][1,4]oxazin-2-one
CID 55265376

Frequently Asked Questions

What is the IUPAC name of 6-(aminomethyl)-7-chloro-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-(aminomethyl)-7-chloro-4H-1,4-benzoxazin-3-one (CID 59298732) is 6-(aminomethyl)-7-chloro-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(aminomethyl)-7-chloro-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(aminomethyl)-7-chloro-4H-1,4-benzoxazin-3-one is NCc1cc2c(cc1Cl)OCC(=O)N2.
What is the InChIKey of 6-(aminomethyl)-7-chloro-4H-1,4-benzoxazin-3-one?
The InChIKey is PHCCOABVZBVISZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN2O2/c10-6-2-8-7(1-5(6)3-11)12-9(13)4-14-8/h1-2H,3-4,11H2,(H,12,13).
What are the key properties of 6-(aminomethyl)-7-chloro-4H-1,4-benzoxazin-3-one?
6-(aminomethyl)-7-chloro-4H-1,4-benzoxazin-3-one has a molecular weight of 212.64 g/mol, XLogP of 1.13, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(aminomethyl)-7-chloro-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 59298732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).