2-bromo-5-(piperidine-1-carbonylamino)benzoic acid

C13H15BrN2O3 — CID 115295940

IUPAC2-bromo-5-(piperidine-1-carbonylamino)benzoic acid
SMILESO=C(O)c1cc(NC(=O)N2CCCCC2)ccc1Br
InChIInChI=1S/C13H15BrN2O3/c14-11-5-4-9(8-10(11)12(17)18)15-13(19)16-6-2-1-3-7-16/h4-5,8H,1-3,6-7H2,(H,15,19)(H,17,18)
InChIKeyJUMNOOJFUZDSKF-UHFFFAOYSA-N
MW327.18 g/mol
LogP3.17
Rot. Bonds2

About 2-bromo-5-(piperidine-1-carbonylamino)benzoic acid

2-bromo-5-(piperidine-1-carbonylamino)benzoic acid (PubChem CID 115295940) has the molecular formula C13H15BrN2O3 and a molecular weight of 327.18 g/mol. Its IUPAC name is 2-bromo-5-(piperidine-1-carbonylamino)benzoic acid.

Molecular Properties

Compound Name2-bromo-5-(piperidine-1-carbonylamino)benzoic acid
PubChem CID115295940
Molecular FormulaC13H15BrN2O3
Molecular Weight327.18 g/mol
Exact Mass326.03
IUPAC Name2-bromo-5-(piperidine-1-carbonylamino)benzoic acid
SMILESO=C(O)c1cc(NC(=O)N2CCCCC2)ccc1Br
InChIInChI=1S/C13H15BrN2O3/c14-11-5-4-9(8-10(11)12(17)18)15-13(19)16-6-2-1-3-7-16/h4-5,8H,1-3,6-7H2,(H,15,19)(H,17,18)
InChIKeyJUMNOOJFUZDSKF-UHFFFAOYSA-N
XLogP3.17
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.18
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-(azocane-1-carbonylamino)-2-bromobenzoic acid
CID 115296680
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 2-bromo-5-(piperidine-1-carbonylamino)benzoic acid?
The IUPAC name of 2-bromo-5-(piperidine-1-carbonylamino)benzoic acid (CID 115295940) is 2-bromo-5-(piperidine-1-carbonylamino)benzoic acid.
What is the SMILES notation for 2-bromo-5-(piperidine-1-carbonylamino)benzoic acid?
The canonical SMILES for 2-bromo-5-(piperidine-1-carbonylamino)benzoic acid is O=C(O)c1cc(NC(=O)N2CCCCC2)ccc1Br.
What is the InChIKey of 2-bromo-5-(piperidine-1-carbonylamino)benzoic acid?
The InChIKey is JUMNOOJFUZDSKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O3/c14-11-5-4-9(8-10(11)12(17)18)15-13(19)16-6-2-1-3-7-16/h4-5,8H,1-3,6-7H2,(H,15,19)(H,17,18).
What are the key properties of 2-bromo-5-(piperidine-1-carbonylamino)benzoic acid?
2-bromo-5-(piperidine-1-carbonylamino)benzoic acid has a molecular weight of 327.18 g/mol, XLogP of 3.17, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(piperidine-1-carbonylamino)benzoic acid is sourced from PubChem (CID 115295940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).