1-[(3,5-dibromobenzoyl)amino]-3-methylcyclohexane-1-carboxylic acid

C15H17Br2NO3 — CID 107971328

IUPAC1-[(3,5-dibromobenzoyl)amino]-3-methylcyclohexane-1-carboxylic acid
SMILESCC1CCCC(NC(=O)c2cc(Br)cc(Br)c2)(C(=O)O)C1
InChIInChI=1S/C15H17Br2NO3/c1-9-3-2-4-15(8-9,14(20)21)18-13(19)10-5-11(16)7-12(17)6-10/h5-7,9H,2-4,8H2,1H3,(H,18,19)(H,20,21)
InChIKeyRRXVOISGFPDTFL-UHFFFAOYSA-N
MW419.11 g/mol
LogP3.97
Rot. Bonds3

About 1-[(3,5-dibromobenzoyl)amino]-3-methylcyclohexane-1-carboxylic acid

1-[(3,5-dibromobenzoyl)amino]-3-methylcyclohexane-1-carboxylic acid (PubChem CID 107971328) has the molecular formula C15H17Br2NO3 and a molecular weight of 419.11 g/mol. Its IUPAC name is 1-[(3,5-dibromobenzoyl)amino]-3-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(3,5-dibromobenzoyl)amino]-3-methylcyclohexane-1-carboxylic acid
PubChem CID107971328
Molecular FormulaC15H17Br2NO3
Molecular Weight419.11 g/mol
Exact Mass416.96
IUPAC Name1-[(3,5-dibromobenzoyl)amino]-3-methylcyclohexane-1-carboxylic acid
SMILESCC1CCCC(NC(=O)c2cc(Br)cc(Br)c2)(C(=O)O)C1
InChIInChI=1S/C15H17Br2NO3/c1-9-3-2-4-15(8-9,14(20)21)18-13(19)10-5-11(16)7-12(17)6-10/h5-7,9H,2-4,8H2,1H3,(H,18,19)(H,20,21)
InChIKeyRRXVOISGFPDTFL-UHFFFAOYSA-N
XLogP3.97
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.11
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dibromobenzoyl)amino]-3-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(3,5-dibromobenzoyl)amino]-3-methylcyclohexane-1-carboxylic acid (CID 107971328) is 1-[(3,5-dibromobenzoyl)amino]-3-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(3,5-dibromobenzoyl)amino]-3-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(3,5-dibromobenzoyl)amino]-3-methylcyclohexane-1-carboxylic acid is CC1CCCC(NC(=O)c2cc(Br)cc(Br)c2)(C(=O)O)C1.
What is the InChIKey of 1-[(3,5-dibromobenzoyl)amino]-3-methylcyclohexane-1-carboxylic acid?
The InChIKey is RRXVOISGFPDTFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Br2NO3/c1-9-3-2-4-15(8-9,14(20)21)18-13(19)10-5-11(16)7-12(17)6-10/h5-7,9H,2-4,8H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 1-[(3,5-dibromobenzoyl)amino]-3-methylcyclohexane-1-carboxylic acid?
1-[(3,5-dibromobenzoyl)amino]-3-methylcyclohexane-1-carboxylic acid has a molecular weight of 419.11 g/mol, XLogP of 3.97, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dibromobenzoyl)amino]-3-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 107971328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).