2-[6-chloro-4-(3-hydroxypropyl)-3-oxo-1,4-benzoxazin-2-yl]acetic acid

C13H14ClNO5 — CID 82025813

IUPAC2-[6-chloro-4-(3-hydroxypropyl)-3-oxo-1,4-benzoxazin-2-yl]acetic acid
SMILESO=C(O)CC1Oc2ccc(Cl)cc2N(CCCO)C1=O
InChIInChI=1S/C13H14ClNO5/c14-8-2-3-10-9(6-8)15(4-1-5-16)13(19)11(20-10)7-12(17)18/h2-3,6,11,16H,1,4-5,7H2,(H,17,18)
InChIKeyUKVYPROJTKOMGQ-UHFFFAOYSA-N
MW299.71 g/mol
LogP1.29
Rot. Bonds5

About 2-[6-chloro-4-(3-hydroxypropyl)-3-oxo-1,4-benzoxazin-2-yl]acetic acid

2-[6-chloro-4-(3-hydroxypropyl)-3-oxo-1,4-benzoxazin-2-yl]acetic acid (PubChem CID 82025813) has the molecular formula C13H14ClNO5 and a molecular weight of 299.71 g/mol. Its IUPAC name is 2-[6-chloro-4-(3-hydroxypropyl)-3-oxo-1,4-benzoxazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[6-chloro-4-(3-hydroxypropyl)-3-oxo-1,4-benzoxazin-2-yl]acetic acid
PubChem CID82025813
Molecular FormulaC13H14ClNO5
Molecular Weight299.71 g/mol
Exact Mass299.06
IUPAC Name2-[6-chloro-4-(3-hydroxypropyl)-3-oxo-1,4-benzoxazin-2-yl]acetic acid
SMILESO=C(O)CC1Oc2ccc(Cl)cc2N(CCCO)C1=O
InChIInChI=1S/C13H14ClNO5/c14-8-2-3-10-9(6-8)15(4-1-5-16)13(19)11(20-10)7-12(17)18/h2-3,6,11,16H,1,4-5,7H2,(H,17,18)
InChIKeyUKVYPROJTKOMGQ-UHFFFAOYSA-N
XLogP1.29
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.71
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[6-chloro-4-(3-hydroxypropyl)-3-oxo-1,4-benzoxazin-2-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[6-chloro-4-(2-methylpropyl)-3-oxo-1,4-benzoxazin-2-yl]acetic acid
CID 82025809
2-(6-chloro-3-oxo-4-prop-2-enyl-1,4-benzoxazin-2-yl)acetic acid
CID 82025803
6-chloro-4-(3-hydroxypropyl)-2-methyl-1,4-benzoxazin-3-one
CID 3044533
2-[(2S)-6-chloro-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]acetic acid
CID 7080943
2-[6-chloro-4-[(5,7-dichloro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzoxazin-2-yl]acetic acid
CID 19044480
2-[6-chloro-4-[(5,6-difluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzoxazin-2-yl]acetic acid
CID 19044357
2-[6-chloro-3-oxo-4-[(5,6,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-1,4-benzoxazin-2-yl]acetic acid
CID 19044607
3-(6-chloro-3-oxo-2-phenyl-1,4-benzoxazin-4-yl)propanoic acid
CID 24738904
3-amino-5-chloro-1-(3-hydroxypropyl)-3H-indol-2-one
CID 82237163
2-[4-[2-(dimethylamino)ethyl]-3-oxo-1,4-benzoxazin-2-yl]acetic acid
CID 82025758
2-(4,6-dimethyl-3-oxo-1,4-benzoxazin-2-yl)acetic acid
CID 82025526
2-[(2R)-6-chloro-3-oxo-4H-1,4-benzoxazin-2-yl]acetic acid
CID 40507985

Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-4-(3-hydroxypropyl)-3-oxo-1,4-benzoxazin-2-yl]acetic acid?
The IUPAC name of 2-[6-chloro-4-(3-hydroxypropyl)-3-oxo-1,4-benzoxazin-2-yl]acetic acid (CID 82025813) is 2-[6-chloro-4-(3-hydroxypropyl)-3-oxo-1,4-benzoxazin-2-yl]acetic acid.
What is the SMILES notation for 2-[6-chloro-4-(3-hydroxypropyl)-3-oxo-1,4-benzoxazin-2-yl]acetic acid?
The canonical SMILES for 2-[6-chloro-4-(3-hydroxypropyl)-3-oxo-1,4-benzoxazin-2-yl]acetic acid is O=C(O)CC1Oc2ccc(Cl)cc2N(CCCO)C1=O.
What is the InChIKey of 2-[6-chloro-4-(3-hydroxypropyl)-3-oxo-1,4-benzoxazin-2-yl]acetic acid?
The InChIKey is UKVYPROJTKOMGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO5/c14-8-2-3-10-9(6-8)15(4-1-5-16)13(19)11(20-10)7-12(17)18/h2-3,6,11,16H,1,4-5,7H2,(H,17,18).
What are the key properties of 2-[6-chloro-4-(3-hydroxypropyl)-3-oxo-1,4-benzoxazin-2-yl]acetic acid?
2-[6-chloro-4-(3-hydroxypropyl)-3-oxo-1,4-benzoxazin-2-yl]acetic acid has a molecular weight of 299.71 g/mol, XLogP of 1.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-4-(3-hydroxypropyl)-3-oxo-1,4-benzoxazin-2-yl]acetic acid is sourced from PubChem (CID 82025813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).