4-(1-aminopropan-2-yl)-6-chloro-2-methyl-1,4-benzoxazin-3-one

C12H15ClN2O2 — CID 82143012

IUPAC4-(1-aminopropan-2-yl)-6-chloro-2-methyl-1,4-benzoxazin-3-one
SMILESCC1Oc2ccc(Cl)cc2N(C(C)CN)C1=O
InChIInChI=1S/C12H15ClN2O2/c1-7(6-14)15-10-5-9(13)3-4-11(10)17-8(2)12(15)16/h3-5,7-8H,6,14H2,1-2H3
InChIKeyHQGIIBUAVUNUAW-UHFFFAOYSA-N
MW254.72 g/mol
LogP1.80
Rot. Bonds2

About 4-(1-aminopropan-2-yl)-6-chloro-2-methyl-1,4-benzoxazin-3-one

4-(1-aminopropan-2-yl)-6-chloro-2-methyl-1,4-benzoxazin-3-one (PubChem CID 82143012) has the molecular formula C12H15ClN2O2 and a molecular weight of 254.72 g/mol. Its IUPAC name is 4-(1-aminopropan-2-yl)-6-chloro-2-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-(1-aminopropan-2-yl)-6-chloro-2-methyl-1,4-benzoxazin-3-one
PubChem CID82143012
Molecular FormulaC12H15ClN2O2
Molecular Weight254.72 g/mol
Exact Mass254.08
IUPAC Name4-(1-aminopropan-2-yl)-6-chloro-2-methyl-1,4-benzoxazin-3-one
SMILESCC1Oc2ccc(Cl)cc2N(C(C)CN)C1=O
InChIInChI=1S/C12H15ClN2O2/c1-7(6-14)15-10-5-9(13)3-4-11(10)17-8(2)12(15)16/h3-5,7-8H,6,14H2,1-2H3
InChIKeyHQGIIBUAVUNUAW-UHFFFAOYSA-N
XLogP1.80
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.72
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(1-aminopropan-2-yl)-6-chloro-2-propan-2-yl-1,4-benzoxazin-3-one
CID 82143010
6-amino-4-(1-aminopropan-2-yl)-2-methyl-1,4-benzoxazin-3-one
CID 117039853
6-chloro-4-[(4-chlorophenyl)methyl]-2-methyl-1,4-benzoxazin-3-one
CID 23411018
6-chloro-4-(3-hydroxypropyl)-2-methyl-1,4-benzoxazin-3-one
CID 3044533
N-(4-bromophenyl)-2-(6-chloro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 23409830
4-[(4-tert-butylphenyl)methyl]-6-chloro-2-methyl-1,4-benzoxazin-3-one
CID 23411148
6-chloro-2-methyl-4-[(2-methylphenyl)methyl]-1,4-benzoxazin-3-one
CID 23411083
6-(4-amino-1-hydroxybutyl)-2-methyl-4-propan-2-yl-1,4-benzoxazin-3-one
CID 82339789
4-(1-aminopropan-2-yl)-6-fluoro-2-phenyl-1,4-benzoxazin-3-one
CID 82143059
6-amino-4-(3-amino-2-methylpropyl)-2-methyl-1,4-benzoxazin-3-one
CID 115198284
4-[2-(azepan-1-yl)-2-oxoethyl]-6-chloro-2-methyl-1,4-benzoxazin-3-one
CID 23410599
2-(6-chloro-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl)propanoic acid
CID 82142631

Frequently Asked Questions

What is the IUPAC name of 4-(1-aminopropan-2-yl)-6-chloro-2-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 4-(1-aminopropan-2-yl)-6-chloro-2-methyl-1,4-benzoxazin-3-one (CID 82143012) is 4-(1-aminopropan-2-yl)-6-chloro-2-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-(1-aminopropan-2-yl)-6-chloro-2-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 4-(1-aminopropan-2-yl)-6-chloro-2-methyl-1,4-benzoxazin-3-one is CC1Oc2ccc(Cl)cc2N(C(C)CN)C1=O.
What is the InChIKey of 4-(1-aminopropan-2-yl)-6-chloro-2-methyl-1,4-benzoxazin-3-one?
The InChIKey is HQGIIBUAVUNUAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O2/c1-7(6-14)15-10-5-9(13)3-4-11(10)17-8(2)12(15)16/h3-5,7-8H,6,14H2,1-2H3.
What are the key properties of 4-(1-aminopropan-2-yl)-6-chloro-2-methyl-1,4-benzoxazin-3-one?
4-(1-aminopropan-2-yl)-6-chloro-2-methyl-1,4-benzoxazin-3-one has a molecular weight of 254.72 g/mol, XLogP of 1.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-aminopropan-2-yl)-6-chloro-2-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 82143012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).