3-bromo-2-(hex-5-ynylcarbamoylamino)benzoic acid

C14H15BrN2O3 — CID 106216130

IUPAC3-bromo-2-(hex-5-ynylcarbamoylamino)benzoic acid
SMILESC#CCCCCNC(=O)Nc1c(Br)cccc1C(=O)O
InChIInChI=1S/C14H15BrN2O3/c1-2-3-4-5-9-16-14(20)17-12-10(13(18)19)7-6-8-11(12)15/h1,6-8H,3-5,9H2,(H,18,19)(H2,16,17,20)
InChIKeyQDLMEOOAUBTKGQ-UHFFFAOYSA-N
MW339.19 g/mol
LogP3.07
Rot. Bonds6

About 3-bromo-2-(hex-5-ynylcarbamoylamino)benzoic acid

3-bromo-2-(hex-5-ynylcarbamoylamino)benzoic acid (PubChem CID 106216130) has the molecular formula C14H15BrN2O3 and a molecular weight of 339.19 g/mol. Its IUPAC name is 3-bromo-2-(hex-5-ynylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name3-bromo-2-(hex-5-ynylcarbamoylamino)benzoic acid
PubChem CID106216130
Molecular FormulaC14H15BrN2O3
Molecular Weight339.19 g/mol
Exact Mass338.03
IUPAC Name3-bromo-2-(hex-5-ynylcarbamoylamino)benzoic acid
SMILESC#CCCCCNC(=O)Nc1c(Br)cccc1C(=O)O
InChIInChI=1S/C14H15BrN2O3/c1-2-3-4-5-9-16-14(20)17-12-10(13(18)19)7-6-8-11(12)15/h1,6-8H,3-5,9H2,(H,18,19)(H2,16,17,20)
InChIKeyQDLMEOOAUBTKGQ-UHFFFAOYSA-N
XLogP3.07
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.19
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-bromo-2-(4-methoxybutylcarbamoylamino)benzoic acid
CID 63113662
3-bromo-2-(3-methylsulfonylpropylcarbamoylamino)benzoic acid
CID 63113661
3-bromo-2-(2-pyrrolidin-1-ylethylcarbamoylamino)benzoic acid
CID 63113652
3-bromo-2-[2-[ethyl(methyl)amino]ethylcarbamoylamino]benzoic acid
CID 63113630
2-(hex-5-ynylcarbamoylamino)-3,5-dimethylbenzoic acid
CID 106216068
7-[(2,6-dibromophenyl)carbamoylamino]heptanoic acid
CID 107601826
3-bromo-2-(2-prop-2-enylsulfanylethylcarbamoylamino)benzoic acid
CID 106430532
4-(hex-5-ynylcarbamoylamino)-2-methylbenzoic acid
CID 106216056
3-bromo-2-[(2-ethoxy-2-methylpropyl)carbamoylamino]benzoic acid
CID 114943535
2-hydroxy-5-(pent-4-ynylcarbamoylamino)benzoic acid
CID 106222968
2-[(5-amino-5-oxopentyl)carbamoylamino]-3-methylbenzoic acid
CID 106238863
3-(hex-5-ynylcarbamoylamino)-4-methylbenzoic acid
CID 106216113

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-(hex-5-ynylcarbamoylamino)benzoic acid?
The IUPAC name of 3-bromo-2-(hex-5-ynylcarbamoylamino)benzoic acid (CID 106216130) is 3-bromo-2-(hex-5-ynylcarbamoylamino)benzoic acid.
What is the SMILES notation for 3-bromo-2-(hex-5-ynylcarbamoylamino)benzoic acid?
The canonical SMILES for 3-bromo-2-(hex-5-ynylcarbamoylamino)benzoic acid is C#CCCCCNC(=O)Nc1c(Br)cccc1C(=O)O.
What is the InChIKey of 3-bromo-2-(hex-5-ynylcarbamoylamino)benzoic acid?
The InChIKey is QDLMEOOAUBTKGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O3/c1-2-3-4-5-9-16-14(20)17-12-10(13(18)19)7-6-8-11(12)15/h1,6-8H,3-5,9H2,(H,18,19)(H2,16,17,20).
What are the key properties of 3-bromo-2-(hex-5-ynylcarbamoylamino)benzoic acid?
3-bromo-2-(hex-5-ynylcarbamoylamino)benzoic acid has a molecular weight of 339.19 g/mol, XLogP of 3.07, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(hex-5-ynylcarbamoylamino)benzoic acid is sourced from PubChem (CID 106216130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).