2-chloro-4-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)benzoic acid

C14H15ClN2O4 — CID 80714501

IUPAC2-chloro-4-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)benzoic acid
SMILESO=C(Nc1ccc(C(=O)O)c(Cl)c1)NC1CC2CCC1O2
InChIInChI=1S/C14H15ClN2O4/c15-10-5-7(1-3-9(10)13(18)19)16-14(20)17-11-6-8-2-4-12(11)21-8/h1,3,5,8,11-12H,2,4,6H2,(H,18,19)(H2,16,17,20)
InChIKeyYJRLXCBMXJHOSC-UHFFFAOYSA-N
MW310.74 g/mol
LogP2.48
Rot. Bonds3

About 2-chloro-4-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)benzoic acid

2-chloro-4-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)benzoic acid (PubChem CID 80714501) has the molecular formula C14H15ClN2O4 and a molecular weight of 310.74 g/mol. Its IUPAC name is 2-chloro-4-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name2-chloro-4-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)benzoic acid
PubChem CID80714501
Molecular FormulaC14H15ClN2O4
Molecular Weight310.74 g/mol
Exact Mass310.07
IUPAC Name2-chloro-4-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)benzoic acid
SMILESO=C(Nc1ccc(C(=O)O)c(Cl)c1)NC1CC2CCC1O2
InChIInChI=1S/C14H15ClN2O4/c15-10-5-7(1-3-9(10)13(18)19)16-14(20)17-11-6-8-2-4-12(11)21-8/h1,3,5,8,11-12H,2,4,6H2,(H,18,19)(H2,16,17,20)
InChIKeyYJRLXCBMXJHOSC-UHFFFAOYSA-N
XLogP2.48
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.74
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-5-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)benzoic acid
CID 80715061
2-chloro-4-(oxan-4-ylcarbamoylamino)benzoic acid
CID 61399256
2-chloro-4-[(3-methylcyclopentyl)carbamoylamino]benzoic acid
CID 114548831
3-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)benzoic acid
CID 80714704
2-chloro-5-hydroxy-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide
CID 106502018
7-oxabicyclo[2.2.1]heptan-2-ylcarbamic acid
CID 67016834
1-[(2S)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea
CID 129421908
2,4-dihydroxy-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide
CID 103760946
4-amino-3-chloro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide
CID 80719465
2-nitro-5-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzoic acid
CID 80715174
1-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)cyclopropane-1-carboxylic acid
CID 80720753
1-(3-chloro-4-methylphenyl)-3-cyclopropylurea
CID 6469220

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)benzoic acid?
The IUPAC name of 2-chloro-4-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)benzoic acid (CID 80714501) is 2-chloro-4-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)benzoic acid.
What is the SMILES notation for 2-chloro-4-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)benzoic acid?
The canonical SMILES for 2-chloro-4-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)benzoic acid is O=C(Nc1ccc(C(=O)O)c(Cl)c1)NC1CC2CCC1O2.
What is the InChIKey of 2-chloro-4-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)benzoic acid?
The InChIKey is YJRLXCBMXJHOSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O4/c15-10-5-7(1-3-9(10)13(18)19)16-14(20)17-11-6-8-2-4-12(11)21-8/h1,3,5,8,11-12H,2,4,6H2,(H,18,19)(H2,16,17,20).
What are the key properties of 2-chloro-4-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)benzoic acid?
2-chloro-4-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)benzoic acid has a molecular weight of 310.74 g/mol, XLogP of 2.48, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)benzoic acid is sourced from PubChem (CID 80714501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).