6-chloro-3-piperazin-1-yl-2H-1,4-benzoxazine

C12H14ClN3O — CID 82363804

IUPAC6-chloro-3-piperazin-1-yl-2H-1,4-benzoxazine
SMILESClc1ccc2c(c1)N=C(N1CCNCC1)CO2
InChIInChI=1S/C12H14ClN3O/c13-9-1-2-11-10(7-9)15-12(8-17-11)16-5-3-14-4-6-16/h1-2,7,14H,3-6,8H2
InChIKeyLBRXNJZCIGAXBL-UHFFFAOYSA-N
MW251.72 g/mol
LogP1.67
Rot. Bonds

About 6-chloro-3-piperazin-1-yl-2H-1,4-benzoxazine

6-chloro-3-piperazin-1-yl-2H-1,4-benzoxazine (PubChem CID 82363804) has the molecular formula C12H14ClN3O and a molecular weight of 251.72 g/mol. Its IUPAC name is 6-chloro-3-piperazin-1-yl-2H-1,4-benzoxazine.

Molecular Properties

Compound Name6-chloro-3-piperazin-1-yl-2H-1,4-benzoxazine
PubChem CID82363804
Molecular FormulaC12H14ClN3O
Molecular Weight251.72 g/mol
Exact Mass251.08
IUPAC Name6-chloro-3-piperazin-1-yl-2H-1,4-benzoxazine
SMILESClc1ccc2c(c1)N=C(N1CCNCC1)CO2
InChIInChI=1S/C12H14ClN3O/c13-9-1-2-11-10(7-9)15-12(8-17-11)16-5-3-14-4-6-16/h1-2,7,14H,3-6,8H2
InChIKeyLBRXNJZCIGAXBL-UHFFFAOYSA-N
XLogP1.67
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.72
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-pyrrolidin-1-yl-2H-1,4-benzoxazin-6-ol
CID 115030561
6-chloro-3-methylsulfanyl-2H-1,4-benzoxazine
CID 14062634
4-piperazin-1-yl-2,3-dihydro-1,5-benzoxazepine
CID 176764050
1-(7-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)piperazine
CID 82246990
8-bromo-2-chloro-6-piperazin-1-ylbenzo[b][1,4]benzoxazepine
CID 11749707
2-methyl-3-piperazin-1-yl-2H-1,4-benzoxazin-6-amine
CID 82368121
1-(4-chloro-2-fluorophenyl)piperazine
CID 2783123
3-chloro-6-piperazin-1-yl-11H-benzo[b][1,4]benzodiazepine
CID 135409468
(4-chloro-2-piperazin-1-ylphenyl)methanamine
CID 63082137
1-(5-chloro-2-methylphenyl)piperazine
CID 693767
1-[4-(4-chlorophenyl)-2-pyridinyl]piperazine
CID 171059987
1-(7-chloro-3,4-dihydro-2H-chromen-4-yl)piperazine
CID 71242640

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-piperazin-1-yl-2H-1,4-benzoxazine?
The IUPAC name of 6-chloro-3-piperazin-1-yl-2H-1,4-benzoxazine (CID 82363804) is 6-chloro-3-piperazin-1-yl-2H-1,4-benzoxazine.
What is the SMILES notation for 6-chloro-3-piperazin-1-yl-2H-1,4-benzoxazine?
The canonical SMILES for 6-chloro-3-piperazin-1-yl-2H-1,4-benzoxazine is Clc1ccc2c(c1)N=C(N1CCNCC1)CO2.
What is the InChIKey of 6-chloro-3-piperazin-1-yl-2H-1,4-benzoxazine?
The InChIKey is LBRXNJZCIGAXBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O/c13-9-1-2-11-10(7-9)15-12(8-17-11)16-5-3-14-4-6-16/h1-2,7,14H,3-6,8H2.
What are the key properties of 6-chloro-3-piperazin-1-yl-2H-1,4-benzoxazine?
6-chloro-3-piperazin-1-yl-2H-1,4-benzoxazine has a molecular weight of 251.72 g/mol, XLogP of 1.67, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-piperazin-1-yl-2H-1,4-benzoxazine is sourced from PubChem (CID 82363804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).