3-aminobenzoic acid;prop-1-yne

C10H11NO2 — CID 88718779

IUPAC3-aminobenzoic acid;prop-1-yne
SMILESC#CC.Nc1cccc(C(=O)O)c1
InChIInChI=1S/C7H7NO2.C3H4/c8-6-3-1-2-5(4-6)7(9)10;1-3-2/h1-4H,8H2,(H,9,10);1H,2H3
InChIKeyTZWWPMUKLBPPTL-UHFFFAOYSA-N
MW177.20 g/mol
LogP1.61
Rot. Bonds1

About 3-aminobenzoic acid;prop-1-yne

3-aminobenzoic acid;prop-1-yne (PubChem CID 88718779) has the molecular formula C10H11NO2 and a molecular weight of 177.20 g/mol. Its IUPAC name is 3-aminobenzoic acid;prop-1-yne.

Molecular Properties

Compound Name3-aminobenzoic acid;prop-1-yne
PubChem CID88718779
Molecular FormulaC10H11NO2
Molecular Weight177.20 g/mol
Exact Mass177.08
IUPAC Name3-aminobenzoic acid;prop-1-yne
SMILESC#CC.Nc1cccc(C(=O)O)c1
InChIInChI=1S/C7H7NO2.C3H4/c8-6-3-1-2-5(4-6)7(9)10;1-3-2/h1-4H,8H2,(H,9,10);1H,2H3
InChIKeyTZWWPMUKLBPPTL-UHFFFAOYSA-N
XLogP1.61
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.20
LogP ≤ 51.61
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;ethoxyethane
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3-aminobenzoic acid;hex-2-yne
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1-(3-aminophenyl)-2-phenylethane-1,2-dione
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3-aminobenzoic acid;ethyl methanesulfonate
CID 87944736
(3-aminophenyl)-phenylmethanone
CID 17817
(3-aminobenzoyl)azanium
CID 142343873
3-[(E)-2-(3-aminophenyl)-1,2-diphenylethenyl]aniline
CID 101105697
3-[1-(3-aminophenyl)-2,2-diphenylethenyl]aniline
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3-ethynylbenzoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-aminobenzoic acid;prop-1-yne?
The IUPAC name of 3-aminobenzoic acid;prop-1-yne (CID 88718779) is 3-aminobenzoic acid;prop-1-yne.
What is the SMILES notation for 3-aminobenzoic acid;prop-1-yne?
The canonical SMILES for 3-aminobenzoic acid;prop-1-yne is C#CC.Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-aminobenzoic acid;prop-1-yne?
The InChIKey is TZWWPMUKLBPPTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO2.C3H4/c8-6-3-1-2-5(4-6)7(9)10;1-3-2/h1-4H,8H2,(H,9,10);1H,2H3.
What are the key properties of 3-aminobenzoic acid;prop-1-yne?
3-aminobenzoic acid;prop-1-yne has a molecular weight of 177.20 g/mol, XLogP of 1.61, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminobenzoic acid;prop-1-yne is sourced from PubChem (CID 88718779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).