3-aminoprop-1-ynyl benzoate

C10H9NO2 — CID 90271975

IUPAC3-aminoprop-1-ynyl benzoate
SMILESNCC#COC(=O)c1ccccc1
InChIInChI=1S/C10H9NO2/c11-7-4-8-13-10(12)9-5-2-1-3-6-9/h1-3,5-6H,7,11H2
InChIKeyKNNFGMFRLYZCLC-UHFFFAOYSA-N
MW175.19 g/mol
LogP0.76
Rot. Bonds1

About 3-aminoprop-1-ynyl benzoate

3-aminoprop-1-ynyl benzoate (PubChem CID 90271975) has the molecular formula C10H9NO2 and a molecular weight of 175.19 g/mol. Its IUPAC name is 3-aminoprop-1-ynyl benzoate.

Molecular Properties

Compound Name3-aminoprop-1-ynyl benzoate
PubChem CID90271975
Molecular FormulaC10H9NO2
Molecular Weight175.19 g/mol
Exact Mass175.06
IUPAC Name3-aminoprop-1-ynyl benzoate
SMILESNCC#COC(=O)c1ccccc1
InChIInChI=1S/C10H9NO2/c11-7-4-8-13-10(12)9-5-2-1-3-6-9/h1-3,5-6H,7,11H2
InChIKeyKNNFGMFRLYZCLC-UHFFFAOYSA-N
XLogP0.76
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.19
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-cyclopropylethynyl benzoate
CID 140535940
2-trimethylsilylethynyl benzoate
CID 22376413
butan-1-amine;cyano benzoate
CID 156506579
4-benzoyloxybuta-1,3-diynyl pyridine-4-carboxylate
CID 20695320
2-benzoyloxyethyl benzoate;ethene
CID 67969171
potassium hydroxymethyl benzoate
CID 22993318
[2-(2-aminoacetyl)hydrazinyl] benzoate
CID 129196534
CID 158970570
CID 158970570
benzyl benzoate
CID 2345
benzoyl benzenecarboperoxoate;prop-2-en-1-amine
CID 88605356
2-(aminomethoxy)ethyl benzoate
CID 89228347
CID 19766641
CID 19766641

Frequently Asked Questions

What is the IUPAC name of 3-aminoprop-1-ynyl benzoate?
The IUPAC name of 3-aminoprop-1-ynyl benzoate (CID 90271975) is 3-aminoprop-1-ynyl benzoate.
What is the SMILES notation for 3-aminoprop-1-ynyl benzoate?
The canonical SMILES for 3-aminoprop-1-ynyl benzoate is NCC#COC(=O)c1ccccc1.
What is the InChIKey of 3-aminoprop-1-ynyl benzoate?
The InChIKey is KNNFGMFRLYZCLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2/c11-7-4-8-13-10(12)9-5-2-1-3-6-9/h1-3,5-6H,7,11H2.
What are the key properties of 3-aminoprop-1-ynyl benzoate?
3-aminoprop-1-ynyl benzoate has a molecular weight of 175.19 g/mol, XLogP of 0.76, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminoprop-1-ynyl benzoate is sourced from PubChem (CID 90271975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).