3-aminobenzoic acid;hex-2-yne

C13H17NO2 — CID 70506207

IUPAC3-aminobenzoic acid;hex-2-yne
SMILESCC#CCCC.Nc1cccc(C(=O)O)c1
InChIInChI=1S/C7H7NO2.C6H10/c8-6-3-1-2-5(4-6)7(9)10;1-3-5-6-4-2/h1-4H,8H2,(H,9,10);3,5H2,1-2H3
InChIKeyONAIEWMITQPXKN-UHFFFAOYSA-N
MW219.28 g/mol
LogP2.78
Rot. Bonds2

About 3-aminobenzoic acid;hex-2-yne

3-aminobenzoic acid;hex-2-yne (PubChem CID 70506207) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 3-aminobenzoic acid;hex-2-yne.

Molecular Properties

Compound Name3-aminobenzoic acid;hex-2-yne
PubChem CID70506207
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name3-aminobenzoic acid;hex-2-yne
SMILESCC#CCCC.Nc1cccc(C(=O)O)c1
InChIInChI=1S/C7H7NO2.C6H10/c8-6-3-1-2-5(4-6)7(9)10;1-3-5-6-4-2/h1-4H,8H2,(H,9,10);3,5H2,1-2H3
InChIKeyONAIEWMITQPXKN-UHFFFAOYSA-N
XLogP2.78
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-amino(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylic acid
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3-aminobenzoic acid;ethyl methanesulfonate
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3-(hex-4-ynoylamino)benzoic acid
CID 2168045
1-(3-aminophenyl)-2,2-dimethylpentan-1-one
CID 151174957
1-(3-aminophenyl)propan-1-one;propane
CID 145257024
3-aminobenzoic acid;2-(2-methylpropylamino)ethanol;hydrochloride
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1-(3-aminophenyl)-2-phenylethane-1,2-dione
CID 18944432

Frequently Asked Questions

What is the IUPAC name of 3-aminobenzoic acid;hex-2-yne?
The IUPAC name of 3-aminobenzoic acid;hex-2-yne (CID 70506207) is 3-aminobenzoic acid;hex-2-yne.
What is the SMILES notation for 3-aminobenzoic acid;hex-2-yne?
The canonical SMILES for 3-aminobenzoic acid;hex-2-yne is CC#CCCC.Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-aminobenzoic acid;hex-2-yne?
The InChIKey is ONAIEWMITQPXKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO2.C6H10/c8-6-3-1-2-5(4-6)7(9)10;1-3-5-6-4-2/h1-4H,8H2,(H,9,10);3,5H2,1-2H3.
What are the key properties of 3-aminobenzoic acid;hex-2-yne?
3-aminobenzoic acid;hex-2-yne has a molecular weight of 219.28 g/mol, XLogP of 2.78, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminobenzoic acid;hex-2-yne is sourced from PubChem (CID 70506207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).