5-(azocane-1-carbonylamino)-2-bromobenzoic acid

C15H19BrN2O3 — CID 115296680

IUPAC5-(azocane-1-carbonylamino)-2-bromobenzoic acid
SMILESO=C(O)c1cc(NC(=O)N2CCCCCCC2)ccc1Br
InChIInChI=1S/C15H19BrN2O3/c16-13-7-6-11(10-12(13)14(19)20)17-15(21)18-8-4-2-1-3-5-9-18/h6-7,10H,1-5,8-9H2,(H,17,21)(H,19,20)
InChIKeyAXIJEFVZZFHUEH-UHFFFAOYSA-N
MW355.23 g/mol
LogP3.95
Rot. Bonds2

About 5-(azocane-1-carbonylamino)-2-bromobenzoic acid

5-(azocane-1-carbonylamino)-2-bromobenzoic acid (PubChem CID 115296680) has the molecular formula C15H19BrN2O3 and a molecular weight of 355.23 g/mol. Its IUPAC name is 5-(azocane-1-carbonylamino)-2-bromobenzoic acid.

Molecular Properties

Compound Name5-(azocane-1-carbonylamino)-2-bromobenzoic acid
PubChem CID115296680
Molecular FormulaC15H19BrN2O3
Molecular Weight355.23 g/mol
Exact Mass354.06
IUPAC Name5-(azocane-1-carbonylamino)-2-bromobenzoic acid
SMILESO=C(O)c1cc(NC(=O)N2CCCCCCC2)ccc1Br
InChIInChI=1S/C15H19BrN2O3/c16-13-7-6-11(10-12(13)14(19)20)17-15(21)18-8-4-2-1-3-5-9-18/h6-7,10H,1-5,8-9H2,(H,17,21)(H,19,20)
InChIKeyAXIJEFVZZFHUEH-UHFFFAOYSA-N
XLogP3.95
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.23
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-5-(piperidine-1-carbonylamino)benzoic acid
CID 115295940
2-methyl-5-(piperidine-1-carbonylamino)benzoic acid
CID 63653011
2-methyl-5-(pyrrolidine-1-carbonylamino)benzoic acid
CID 63654397
2-hydroxy-4-(pyrrolidine-1-carbonylamino)benzoic acid
CID 61189115
N-(4-bromophenyl)azocane-1-carboxamide
CID 3245808
2-bromo-5-[(4-methyl-3-oxopiperazine-1-carbonyl)amino]benzoic acid
CID 115296951
2-bromo-5-[(3-oxopiperazine-1-carbonyl)amino]benzoic acid
CID 115296650
N-(4-bromo-3-methoxyphenyl)pyrrolidine-1-carboxamide
CID 71982759
2-bromo-5-(cyclobutanecarbonylamino)benzoic acid
CID 115295680
N-(3-bromo-4-carbamothioylphenyl)pyrrolidine-1-carboxamide
CID 112736128
2-bromo-5-[(2-methylpyrrolidine-1-carbonyl)amino]benzoic acid
CID 113281211
N-(6-bromonaphthalen-2-yl)pyrrolidine-1-carboxamide
CID 80979361

Frequently Asked Questions

What is the IUPAC name of 5-(azocane-1-carbonylamino)-2-bromobenzoic acid?
The IUPAC name of 5-(azocane-1-carbonylamino)-2-bromobenzoic acid (CID 115296680) is 5-(azocane-1-carbonylamino)-2-bromobenzoic acid.
What is the SMILES notation for 5-(azocane-1-carbonylamino)-2-bromobenzoic acid?
The canonical SMILES for 5-(azocane-1-carbonylamino)-2-bromobenzoic acid is O=C(O)c1cc(NC(=O)N2CCCCCCC2)ccc1Br.
What is the InChIKey of 5-(azocane-1-carbonylamino)-2-bromobenzoic acid?
The InChIKey is AXIJEFVZZFHUEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O3/c16-13-7-6-11(10-12(13)14(19)20)17-15(21)18-8-4-2-1-3-5-9-18/h6-7,10H,1-5,8-9H2,(H,17,21)(H,19,20).
What are the key properties of 5-(azocane-1-carbonylamino)-2-bromobenzoic acid?
5-(azocane-1-carbonylamino)-2-bromobenzoic acid has a molecular weight of 355.23 g/mol, XLogP of 3.95, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azocane-1-carbonylamino)-2-bromobenzoic acid is sourced from PubChem (CID 115296680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).