2-[(1R,2S,4R)-4-bromo-2-formamidocyclohexyl]benzoic acid

C14H16BrNO3 — CID 97309212

IUPAC2-[(1R,2S,4R)-4-bromo-2-formamidocyclohexyl]benzoic acid
SMILESO=CN[C@H]1C[C@H](Br)CC[C@@H]1c1ccccc1C(=O)O
InChIInChI=1S/C14H16BrNO3/c15-9-5-6-11(13(7-9)16-8-17)10-3-1-2-4-12(10)14(18)19/h1-4,8-9,11,13H,5-7H2,(H,16,17)(H,18,19)/t9-,11-,13+/m1/s1
InChIKeyVEDPAZVQZGSTRJ-XWIASGKRSA-N
MW326.19 g/mol
LogP2.53
Rot. Bonds4

About 2-[(1R,2S,4R)-4-bromo-2-formamidocyclohexyl]benzoic acid

2-[(1R,2S,4R)-4-bromo-2-formamidocyclohexyl]benzoic acid (PubChem CID 97309212) has the molecular formula C14H16BrNO3 and a molecular weight of 326.19 g/mol. Its IUPAC name is 2-[(1R,2S,4R)-4-bromo-2-formamidocyclohexyl]benzoic acid.

Molecular Properties

Compound Name2-[(1R,2S,4R)-4-bromo-2-formamidocyclohexyl]benzoic acid
PubChem CID97309212
Molecular FormulaC14H16BrNO3
Molecular Weight326.19 g/mol
Exact Mass325.03
IUPAC Name2-[(1R,2S,4R)-4-bromo-2-formamidocyclohexyl]benzoic acid
SMILESO=CN[C@H]1C[C@H](Br)CC[C@@H]1c1ccccc1C(=O)O
InChIInChI=1S/C14H16BrNO3/c15-9-5-6-11(13(7-9)16-8-17)10-3-1-2-4-12(10)14(18)19/h1-4,8-9,11,13H,5-7H2,(H,16,17)(H,18,19)/t9-,11-,13+/m1/s1
InChIKeyVEDPAZVQZGSTRJ-XWIASGKRSA-N
XLogP2.53
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-(3-bromocyclopentyl)benzoic acid
CID 151009009
2-(2-fluorocyclopropyl)benzoic acid
CID 115015568
N-[(1R,2S)-2-phenylcyclopropyl]formamide
CID 86650780
2-[(4R,5R)-5-(2-carboxyphenyl)dithian-4-yl]benzoic acid
CID 172826121
2-(2-bicyclo[2.2.1]hept-5-enyl)benzoic acid
CID 23025177
2-[2-(difluoromethyl)cyclohexyl]benzoic acid
CID 115047308
formic acid;phthalic acid
CID 159829564
CID 66717184
CID 66717184
2-(1-hydroxypiperidin-4-yl)benzoic acid
CID 19784857
2-(4-aminocycloheptyl)benzoic acid
CID 115039628
2-(dioxolan-4-yl)benzoic acid
CID 87618299
2-methyl-3-(5-methyl-2-propan-2-ylcyclohexyl)propanoic acid;2-(5-methyl-2-propan-2-ylcyclohexyl)benzoic acid
CID 69121792

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S,4R)-4-bromo-2-formamidocyclohexyl]benzoic acid?
The IUPAC name of 2-[(1R,2S,4R)-4-bromo-2-formamidocyclohexyl]benzoic acid (CID 97309212) is 2-[(1R,2S,4R)-4-bromo-2-formamidocyclohexyl]benzoic acid.
What is the SMILES notation for 2-[(1R,2S,4R)-4-bromo-2-formamidocyclohexyl]benzoic acid?
The canonical SMILES for 2-[(1R,2S,4R)-4-bromo-2-formamidocyclohexyl]benzoic acid is O=CN[C@H]1C[C@H](Br)CC[C@@H]1c1ccccc1C(=O)O.
What is the InChIKey of 2-[(1R,2S,4R)-4-bromo-2-formamidocyclohexyl]benzoic acid?
The InChIKey is VEDPAZVQZGSTRJ-XWIASGKRSA-N. The full InChI is InChI=1S/C14H16BrNO3/c15-9-5-6-11(13(7-9)16-8-17)10-3-1-2-4-12(10)14(18)19/h1-4,8-9,11,13H,5-7H2,(H,16,17)(H,18,19)/t9-,11-,13+/m1/s1.
What are the key properties of 2-[(1R,2S,4R)-4-bromo-2-formamidocyclohexyl]benzoic acid?
2-[(1R,2S,4R)-4-bromo-2-formamidocyclohexyl]benzoic acid has a molecular weight of 326.19 g/mol, XLogP of 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S,4R)-4-bromo-2-formamidocyclohexyl]benzoic acid is sourced from PubChem (CID 97309212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).