[3-amino-4-[(5-chloro-1,2-benzoxazol-3-yl)oxy]butyl] carbamate;hydrochloride

C12H15Cl2N3O4 — CID 23368426

IUPAC[3-amino-4-[(5-chloro-1,2-benzoxazol-3-yl)oxy]butyl] carbamate;hydrochloride
SMILESCl.NC(=O)OCCC(N)COc1noc2ccc(Cl)cc12
InChIInChI=1S/C12H14ClN3O4.ClH/c13-7-1-2-10-9(5-7)11(16-20-10)19-6-8(14)3-4-18-12(15)17;/h1-2,5,8H,3-4,6,14H2,(H2,15,17);1H
InChIKeyYZZVCLAGBLPBGQ-UHFFFAOYSA-N
MW336.18 g/mol
LogP2.09
Rot. Bonds6

About [3-amino-4-[(5-chloro-1,2-benzoxazol-3-yl)oxy]butyl] carbamate;hydrochloride

[3-amino-4-[(5-chloro-1,2-benzoxazol-3-yl)oxy]butyl] carbamate;hydrochloride (PubChem CID 23368426) has the molecular formula C12H15Cl2N3O4 and a molecular weight of 336.18 g/mol. Its IUPAC name is [3-amino-4-[(5-chloro-1,2-benzoxazol-3-yl)oxy]butyl] carbamate;hydrochloride.

Molecular Properties

Compound Name[3-amino-4-[(5-chloro-1,2-benzoxazol-3-yl)oxy]butyl] carbamate;hydrochloride
PubChem CID23368426
Molecular FormulaC12H15Cl2N3O4
Molecular Weight336.18 g/mol
Exact Mass335.04
IUPAC Name[3-amino-4-[(5-chloro-1,2-benzoxazol-3-yl)oxy]butyl] carbamate;hydrochloride
SMILESCl.NC(=O)OCCC(N)COc1noc2ccc(Cl)cc12
InChIInChI=1S/C12H14ClN3O4.ClH/c13-7-1-2-10-9(5-7)11(16-20-10)19-6-8(14)3-4-18-12(15)17;/h1-2,5,8H,3-4,6,14H2,(H2,15,17);1H
InChIKeyYZZVCLAGBLPBGQ-UHFFFAOYSA-N
XLogP2.09
TPSA113.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.18
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-amino-4-[(5-chloro-1,2-benzoxazol-3-yl)oxy]butyl] carbamate;hydrochloride?
The IUPAC name of [3-amino-4-[(5-chloro-1,2-benzoxazol-3-yl)oxy]butyl] carbamate;hydrochloride (CID 23368426) is [3-amino-4-[(5-chloro-1,2-benzoxazol-3-yl)oxy]butyl] carbamate;hydrochloride.
What is the SMILES notation for [3-amino-4-[(5-chloro-1,2-benzoxazol-3-yl)oxy]butyl] carbamate;hydrochloride?
The canonical SMILES for [3-amino-4-[(5-chloro-1,2-benzoxazol-3-yl)oxy]butyl] carbamate;hydrochloride is Cl.NC(=O)OCCC(N)COc1noc2ccc(Cl)cc12.
What is the InChIKey of [3-amino-4-[(5-chloro-1,2-benzoxazol-3-yl)oxy]butyl] carbamate;hydrochloride?
The InChIKey is YZZVCLAGBLPBGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O4.ClH/c13-7-1-2-10-9(5-7)11(16-20-10)19-6-8(14)3-4-18-12(15)17;/h1-2,5,8H,3-4,6,14H2,(H2,15,17);1H.
What are the key properties of [3-amino-4-[(5-chloro-1,2-benzoxazol-3-yl)oxy]butyl] carbamate;hydrochloride?
[3-amino-4-[(5-chloro-1,2-benzoxazol-3-yl)oxy]butyl] carbamate;hydrochloride has a molecular weight of 336.18 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-4-[(5-chloro-1,2-benzoxazol-3-yl)oxy]butyl] carbamate;hydrochloride is sourced from PubChem (CID 23368426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).