3-(bicyclo[3.1.0]hexane-3-carbonylamino)-4-bromobenzoic acid

C14H14BrNO3 — CID 114003825

IUPAC3-(bicyclo[3.1.0]hexane-3-carbonylamino)-4-bromobenzoic acid
SMILESO=C(O)c1ccc(Br)c(NC(=O)C2CC3CC3C2)c1
InChIInChI=1S/C14H14BrNO3/c15-11-2-1-7(14(18)19)6-12(11)16-13(17)10-4-8-3-9(8)5-10/h1-2,6,8-10H,3-5H2,(H,16,17)(H,18,19)
InChIKeyNHNAEMKJPINZAJ-UHFFFAOYSA-N
MW324.17 g/mol
LogP3.13
Rot. Bonds3

About 3-(bicyclo[3.1.0]hexane-3-carbonylamino)-4-bromobenzoic acid

3-(bicyclo[3.1.0]hexane-3-carbonylamino)-4-bromobenzoic acid (PubChem CID 114003825) has the molecular formula C14H14BrNO3 and a molecular weight of 324.17 g/mol. Its IUPAC name is 3-(bicyclo[3.1.0]hexane-3-carbonylamino)-4-bromobenzoic acid.

Molecular Properties

Compound Name3-(bicyclo[3.1.0]hexane-3-carbonylamino)-4-bromobenzoic acid
PubChem CID114003825
Molecular FormulaC14H14BrNO3
Molecular Weight324.17 g/mol
Exact Mass323.02
IUPAC Name3-(bicyclo[3.1.0]hexane-3-carbonylamino)-4-bromobenzoic acid
SMILESO=C(O)c1ccc(Br)c(NC(=O)C2CC3CC3C2)c1
InChIInChI=1S/C14H14BrNO3/c15-11-2-1-7(14(18)19)6-12(11)16-13(17)10-4-8-3-9(8)5-10/h1-2,6,8-10H,3-5H2,(H,16,17)(H,18,19)
InChIKeyNHNAEMKJPINZAJ-UHFFFAOYSA-N
XLogP3.13
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.17
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-3-(cyclobutanecarbonylamino)benzoic acid
CID 107812424
N-(2-bromo-5-methylphenyl)bicyclo[3.1.0]hexane-3-carboxamide
CID 82756821
3-(bicyclo[2.2.1]heptane-2-carbonylamino)-4-bromobenzoic acid
CID 107812376
(1R,2R,3R,4R)-3-[(2-bromo-5-carboxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 129425746
4-bromo-3-[[4-[(2-bromo-5-carboxyphenyl)carbamoyl]benzoyl]amino]benzoic acid
CID 102504163
3-[(2-aminocyclopentanecarbonyl)amino]-4-bromobenzoic acid
CID 107813555
4-bromo-3-[(5-methyloxolane-2-carbonyl)amino]benzoic acid
CID 107812525
4-bromo-3-[(2-methylcyclopropyl)methylcarbamoylamino]benzoic acid
CID 114004016
3-[(2,5-dibromophenyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 103550238
3-bromo-4-(cyclooctanecarbonylamino)benzoic acid
CID 65019429
4-bromo-3-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]benzoic acid
CID 107814389
4-bromo-3-(thiomorpholine-3-carbonylamino)benzoic acid
CID 107813472

Frequently Asked Questions

What is the IUPAC name of 3-(bicyclo[3.1.0]hexane-3-carbonylamino)-4-bromobenzoic acid?
The IUPAC name of 3-(bicyclo[3.1.0]hexane-3-carbonylamino)-4-bromobenzoic acid (CID 114003825) is 3-(bicyclo[3.1.0]hexane-3-carbonylamino)-4-bromobenzoic acid.
What is the SMILES notation for 3-(bicyclo[3.1.0]hexane-3-carbonylamino)-4-bromobenzoic acid?
The canonical SMILES for 3-(bicyclo[3.1.0]hexane-3-carbonylamino)-4-bromobenzoic acid is O=C(O)c1ccc(Br)c(NC(=O)C2CC3CC3C2)c1.
What is the InChIKey of 3-(bicyclo[3.1.0]hexane-3-carbonylamino)-4-bromobenzoic acid?
The InChIKey is NHNAEMKJPINZAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO3/c15-11-2-1-7(14(18)19)6-12(11)16-13(17)10-4-8-3-9(8)5-10/h1-2,6,8-10H,3-5H2,(H,16,17)(H,18,19).
What are the key properties of 3-(bicyclo[3.1.0]hexane-3-carbonylamino)-4-bromobenzoic acid?
3-(bicyclo[3.1.0]hexane-3-carbonylamino)-4-bromobenzoic acid has a molecular weight of 324.17 g/mol, XLogP of 3.13, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bicyclo[3.1.0]hexane-3-carbonylamino)-4-bromobenzoic acid is sourced from PubChem (CID 114003825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).