4-bromo-3-[(5-methyloxolane-2-carbonyl)amino]benzoic acid

C13H14BrNO4 — CID 107812525

IUPAC4-bromo-3-[(5-methyloxolane-2-carbonyl)amino]benzoic acid
SMILESCC1CCC(C(=O)Nc2cc(C(=O)O)ccc2Br)O1
InChIInChI=1S/C13H14BrNO4/c1-7-2-5-11(19-7)12(16)15-10-6-8(13(17)18)3-4-9(10)14/h3-4,6-7,11H,2,5H2,1H3,(H,15,16)(H,17,18)
InChIKeyWDCDAWKYLFEHFL-UHFFFAOYSA-N
MW328.16 g/mol
LogP2.65
Rot. Bonds3

About 4-bromo-3-[(5-methyloxolane-2-carbonyl)amino]benzoic acid

4-bromo-3-[(5-methyloxolane-2-carbonyl)amino]benzoic acid (PubChem CID 107812525) has the molecular formula C13H14BrNO4 and a molecular weight of 328.16 g/mol. Its IUPAC name is 4-bromo-3-[(5-methyloxolane-2-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name4-bromo-3-[(5-methyloxolane-2-carbonyl)amino]benzoic acid
PubChem CID107812525
Molecular FormulaC13H14BrNO4
Molecular Weight328.16 g/mol
Exact Mass327.01
IUPAC Name4-bromo-3-[(5-methyloxolane-2-carbonyl)amino]benzoic acid
SMILESCC1CCC(C(=O)Nc2cc(C(=O)O)ccc2Br)O1
InChIInChI=1S/C13H14BrNO4/c1-7-2-5-11(19-7)12(16)15-10-6-8(13(17)18)3-4-9(10)14/h3-4,6-7,11H,2,5H2,1H3,(H,15,16)(H,17,18)
InChIKeyWDCDAWKYLFEHFL-UHFFFAOYSA-N
XLogP2.65
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.16
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[5-(aminomethyl)oxolane-2-carbonyl]amino]-4-bromobenzoic acid
CID 107813397
N-(2-bromo-4-methylphenyl)-5-methyloxolane-2-carboxamide
CID 81004083
4-bromo-3-(cyclobutanecarbonylamino)benzoic acid
CID 107812424
5-hydroxy-2-[(5-methyloxolane-2-carbonyl)amino]benzoic acid
CID 81325335
4-bromo-3-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)benzoic acid
CID 107814227
3-(bicyclo[3.1.0]hexane-3-carbonylamino)-4-bromobenzoic acid
CID 114003825
N-(4-bromophenyl)-5-methyloxolane-2-carboxamide
CID 80949197
N-[5-[(Z)-N'-hydroxycarbamimidoyl]-2-methylphenyl]-5-methyloxolane-2-carboxamide
CID 81326859
4-bromo-3-(cyclopropylcarbamothioylamino)benzoic acid
CID 91686982
N-(2-bromo-3-chlorophenyl)-5-methyloxolane-2-carboxamide
CID 103479768
N-(4-amino-2-fluorophenyl)-5-methyloxolane-2-carboxamide
CID 81324107
N-(6-bromo-2-methyl-3-pyridinyl)-5-methyloxolane-2-carboxamide
CID 103909567

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[(5-methyloxolane-2-carbonyl)amino]benzoic acid?
The IUPAC name of 4-bromo-3-[(5-methyloxolane-2-carbonyl)amino]benzoic acid (CID 107812525) is 4-bromo-3-[(5-methyloxolane-2-carbonyl)amino]benzoic acid.
What is the SMILES notation for 4-bromo-3-[(5-methyloxolane-2-carbonyl)amino]benzoic acid?
The canonical SMILES for 4-bromo-3-[(5-methyloxolane-2-carbonyl)amino]benzoic acid is CC1CCC(C(=O)Nc2cc(C(=O)O)ccc2Br)O1.
What is the InChIKey of 4-bromo-3-[(5-methyloxolane-2-carbonyl)amino]benzoic acid?
The InChIKey is WDCDAWKYLFEHFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO4/c1-7-2-5-11(19-7)12(16)15-10-6-8(13(17)18)3-4-9(10)14/h3-4,6-7,11H,2,5H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 4-bromo-3-[(5-methyloxolane-2-carbonyl)amino]benzoic acid?
4-bromo-3-[(5-methyloxolane-2-carbonyl)amino]benzoic acid has a molecular weight of 328.16 g/mol, XLogP of 2.65, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[(5-methyloxolane-2-carbonyl)amino]benzoic acid is sourced from PubChem (CID 107812525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).