4-[(3-bromophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid

C15H18BrNO3 — CID 63783652

IUPAC4-[(3-bromophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(C(=O)NCc2cccc(Br)c2)CC1
InChIInChI=1S/C15H18BrNO3/c16-13-3-1-2-10(8-13)9-17-14(18)11-4-6-12(7-5-11)15(19)20/h1-3,8,11-12H,4-7,9H2,(H,17,18)(H,19,20)
InChIKeyKDDYCAFWPBSPQQ-UHFFFAOYSA-N
MW340.22 g/mol
LogP2.96
Rot. Bonds4

About 4-[(3-bromophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid

4-[(3-bromophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 63783652) has the molecular formula C15H18BrNO3 and a molecular weight of 340.22 g/mol. Its IUPAC name is 4-[(3-bromophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(3-bromophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
PubChem CID63783652
Molecular FormulaC15H18BrNO3
Molecular Weight340.22 g/mol
Exact Mass339.05
IUPAC Name4-[(3-bromophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(C(=O)NCc2cccc(Br)c2)CC1
InChIInChI=1S/C15H18BrNO3/c16-13-3-1-2-10(8-13)9-17-14(18)11-4-6-12(7-5-11)15(19)20/h1-3,8,11-12H,4-7,9H2,(H,17,18)(H,19,20)
InChIKeyKDDYCAFWPBSPQQ-UHFFFAOYSA-N
XLogP2.96
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.22
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3-bromophenyl)methyl]cyclopent-3-ene-1-carboxamide
CID 64767366
4-[(3-ethoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120672581
4-[(4-bromo-2-chlorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120674132
3-[(4-bromophenyl)methylcarbamoyl]cyclopentane-1-carboxylic acid
CID 103549862
1-[(3-bromophenyl)methyl]-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidine-3-carboxamide
CID 43917480
4-[(4-methylphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 63784141
N-benzyl-4-hydroxycyclohexane-1-carboxamide
CID 21217684
cumene;N-[(3-propan-2-ylphenyl)methyl]cyclopropanecarboxamide
CID 159103877
N-benzylcyclobutanecarboxamide
CID 730128
N-benzylcyclopentanecarboxamide
CID 835634
3-[(cyclohexanecarbonylamino)methyl]benzoic acid
CID 60895668
N-[(3-bromophenyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 64866155

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(3-bromophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid (CID 63783652) is 4-[(3-bromophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(3-bromophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(3-bromophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(C(=O)NCc2cccc(Br)c2)CC1.
What is the InChIKey of 4-[(3-bromophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is KDDYCAFWPBSPQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO3/c16-13-3-1-2-10(8-13)9-17-14(18)11-4-6-12(7-5-11)15(19)20/h1-3,8,11-12H,4-7,9H2,(H,17,18)(H,19,20).
What are the key properties of 4-[(3-bromophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid?
4-[(3-bromophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 340.22 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 63783652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).