3-(7-chloro-2H-1,4-benzoxazin-3-yl)benzoic acid

C15H10ClNO3 — CID 118129498

IUPAC3-(7-chloro-2H-1,4-benzoxazin-3-yl)benzoic acid
SMILESO=C(O)c1cccc(C2=Nc3ccc(Cl)cc3OC2)c1
InChIInChI=1S/C15H10ClNO3/c16-11-4-5-12-14(7-11)20-8-13(17-12)9-2-1-3-10(6-9)15(18)19/h1-7H,8H2,(H,18,19)
InChIKeyYPDWNLSQOYDUNY-UHFFFAOYSA-N
MW287.70 g/mol
LogP3.55
Rot. Bonds2

About 3-(7-chloro-2H-1,4-benzoxazin-3-yl)benzoic acid

3-(7-chloro-2H-1,4-benzoxazin-3-yl)benzoic acid (PubChem CID 118129498) has the molecular formula C15H10ClNO3 and a molecular weight of 287.70 g/mol. Its IUPAC name is 3-(7-chloro-2H-1,4-benzoxazin-3-yl)benzoic acid.

Molecular Properties

Compound Name3-(7-chloro-2H-1,4-benzoxazin-3-yl)benzoic acid
PubChem CID118129498
Molecular FormulaC15H10ClNO3
Molecular Weight287.70 g/mol
Exact Mass287.03
IUPAC Name3-(7-chloro-2H-1,4-benzoxazin-3-yl)benzoic acid
SMILESO=C(O)c1cccc(C2=Nc3ccc(Cl)cc3OC2)c1
InChIInChI=1S/C15H10ClNO3/c16-11-4-5-12-14(7-11)20-8-13(17-12)9-2-1-3-10(6-9)15(18)19/h1-7H,8H2,(H,18,19)
InChIKeyYPDWNLSQOYDUNY-UHFFFAOYSA-N
XLogP3.55
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.70
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(7-chloro-2H-1,4-benzoxazin-3-yl)phenyl]ethanone
CID 126550149
4-(3-chlorophenyl)-5H-1,3-oxazol-2-one
CID 162720035
3-[4-(7-chloro-2H-1,4-benzoxazin-3-yl)phenyl]prop-2-yn-1-ol
CID 118129528
3-(4-chlorophenyl)benzoic acid
CID 2757419
tetrakis(3-chlorobenzoic acid);bis(rhodium)
CID 11967271
3-[3-(3-carboxyphenyl)-6-chloroquinoxalin-2-yl]benzoic acid
CID 139724557
benzoic acid;3-chlorobenzoic acid
CID 162034638
7-methyl-3-(4-phenylphenyl)-2H-1,4-benzoxazine
CID 118129533
3-(6-chloro-1,3-benzoxazol-2-yl)benzoic acid
CID 81434008
3-[6-(3-bromophenyl)-2H-1,4-oxazin-3-yl]benzoic acid
CID 143217439
3-(4-but-1-ynylphenyl)-6-chloro-2H-1,4-benzoxazine;1-[4-(7-chloro-2H-1,4-benzoxazin-3-yl)phenyl]ethanone;7-chloro-3-(4-methylphenyl)-2H-1,4-benzoxazine;7-fluoro-3-(4-methylphenyl)-2H-1,4-benzoxazine;1-[4-(7-methyl-2H-1,4-benzoxazin-3-yl)phenyl]ethanone;2-trimethylsilylethyl 4-(7-chloro-2H-1,4-benzoxazin-3-yl)benzoate;2-trimethylsilylethyl 3-(7-fluoro-2H-1,4-benzoxazin-3-yl)benzoate
CID 161314207
3-[3-(3-carboxyphenyl)phenyl]benzoic acid
CID 12023925

Frequently Asked Questions

What is the IUPAC name of 3-(7-chloro-2H-1,4-benzoxazin-3-yl)benzoic acid?
The IUPAC name of 3-(7-chloro-2H-1,4-benzoxazin-3-yl)benzoic acid (CID 118129498) is 3-(7-chloro-2H-1,4-benzoxazin-3-yl)benzoic acid.
What is the SMILES notation for 3-(7-chloro-2H-1,4-benzoxazin-3-yl)benzoic acid?
The canonical SMILES for 3-(7-chloro-2H-1,4-benzoxazin-3-yl)benzoic acid is O=C(O)c1cccc(C2=Nc3ccc(Cl)cc3OC2)c1.
What is the InChIKey of 3-(7-chloro-2H-1,4-benzoxazin-3-yl)benzoic acid?
The InChIKey is YPDWNLSQOYDUNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClNO3/c16-11-4-5-12-14(7-11)20-8-13(17-12)9-2-1-3-10(6-9)15(18)19/h1-7H,8H2,(H,18,19).
What are the key properties of 3-(7-chloro-2H-1,4-benzoxazin-3-yl)benzoic acid?
3-(7-chloro-2H-1,4-benzoxazin-3-yl)benzoic acid has a molecular weight of 287.70 g/mol, XLogP of 3.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-chloro-2H-1,4-benzoxazin-3-yl)benzoic acid is sourced from PubChem (CID 118129498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).