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

C9H9ClN2O2 — CID 82508575

IUPAC7-(aminomethyl)-6-chloro-4H-1,4-benzoxazin-3-one
SMILESNCc1cc2c(cc1Cl)NC(=O)CO2
InChIInChI=1S/C9H9ClN2O2/c10-6-2-7-8(1-5(6)3-11)14-4-9(13)12-7/h1-2H,3-4,11H2,(H,12,13)
InChIKeyGDCVPWPMSHREIJ-UHFFFAOYSA-N
MW212.64 g/mol
LogP1.13
Rot. Bonds1

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

7-(aminomethyl)-6-chloro-4H-1,4-benzoxazin-3-one (PubChem CID 82508575) has the molecular formula C9H9ClN2O2 and a molecular weight of 212.64 g/mol. Its IUPAC name is 7-(aminomethyl)-6-chloro-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-(aminomethyl)-6-chloro-4H-1,4-benzoxazin-3-one
PubChem CID82508575
Molecular FormulaC9H9ClN2O2
Molecular Weight212.64 g/mol
Exact Mass212.04
IUPAC Name7-(aminomethyl)-6-chloro-4H-1,4-benzoxazin-3-one
SMILESNCc1cc2c(cc1Cl)NC(=O)CO2
InChIInChI=1S/C9H9ClN2O2/c10-6-2-7-8(1-5(6)3-11)14-4-9(13)12-7/h1-2H,3-4,11H2,(H,12,13)
InChIKeyGDCVPWPMSHREIJ-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

6-(aminomethyl)-7-chloro-4H-1,4-benzoxazin-3-one
CID 59298732
6-(aminomethyl)-7-fluoro-4H-1,4-benzoxazin-3-one
CID 59298314
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
6-amino-7-ethyl-4H-1,4-benzoxazin-3-one
CID 19908782
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
5-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-5-oxopentanoic acid
CID 43330640
6,7-difluoro-4H-1,4-benzoxazin-3-one
CID 46930344
2-amino-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-2-ethylbutanamide
CID 79813771
N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-2-(methylamino)acetamide
CID 43705165
7-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-6-chloro-4H-1,4-benzoxazin-3-one
CID 102832510

Frequently Asked Questions

What is the IUPAC name of 7-(aminomethyl)-6-chloro-4H-1,4-benzoxazin-3-one?
The IUPAC name of 7-(aminomethyl)-6-chloro-4H-1,4-benzoxazin-3-one (CID 82508575) is 7-(aminomethyl)-6-chloro-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-(aminomethyl)-6-chloro-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 7-(aminomethyl)-6-chloro-4H-1,4-benzoxazin-3-one is NCc1cc2c(cc1Cl)NC(=O)CO2.
What is the InChIKey of 7-(aminomethyl)-6-chloro-4H-1,4-benzoxazin-3-one?
The InChIKey is GDCVPWPMSHREIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN2O2/c10-6-2-7-8(1-5(6)3-11)14-4-9(13)12-7/h1-2H,3-4,11H2,(H,12,13).
What are the key properties of 7-(aminomethyl)-6-chloro-4H-1,4-benzoxazin-3-one?
7-(aminomethyl)-6-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 7-(aminomethyl)-6-chloro-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 82508575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).