1-phenylprop-2-ynyl carbamate

C10H9NO2 — CID 19111

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IUPAC1-phenylprop-2-ynyl carbamate
SMILESC#CC(OC(N)=O)c1ccccc1
InChIInChI=1S/C10H9NO2/c1-2-9(13-10(11)12)8-6-4-3-5-7-8/h1,3-7,9H,(H2,11,12)
InChIKeyMTTYXGPMZKRTCI-UHFFFAOYSA-N
MW175.19 g/mol
LogP1.46
Rot. Bonds2

About 1-phenylprop-2-ynyl carbamate

1-phenylprop-2-ynyl carbamate (PubChem CID 19111) has the molecular formula C10H9NO2 and a molecular weight of 175.19 g/mol. Its IUPAC name is 1-phenylprop-2-ynyl carbamate.

Molecular Properties

Compound Name1-phenylprop-2-ynyl carbamate
PubChem CID19111
Molecular FormulaC10H9NO2
Molecular Weight175.19 g/mol
Exact Mass175.06
IUPAC Name1-phenylprop-2-ynyl carbamate
SMILESC#CC(OC(N)=O)c1ccccc1
InChIInChI=1S/C10H9NO2/c1-2-9(13-10(11)12)8-6-4-3-5-7-8/h1,3-7,9H,(H2,11,12)
InChIKeyMTTYXGPMZKRTCI-UHFFFAOYSA-N
XLogP1.46
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.19
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Benzyl carbazate
CID 79242
Benzyl hydroxycarbamate
CID 18907
Benzyl carbamate
CID 12136
benzyl N-methylcarbamate
CID 562265
benzyl N-aminooxysulfonylcarbamate
CID 122187597
Benzyl (benzyloxy)carbamate
CID 13417381
Benzyl prop-2-yn-1-ylcarbamate
CID 11137906
benzyl N-(chlorosulfonyl)carbamate
CID 14947136
Phenethyl carbamate
CID 233105
Betaquil
CID 12825
Carbamic acid, (alpha-ethylbenzyl) ester
CID 52366
Carbamic acid, (aminocarbonyl)-, phenylmethyl ester
CID 206354

Frequently Asked Questions

What is the IUPAC name of 1-phenylprop-2-ynyl carbamate?
The IUPAC name of 1-phenylprop-2-ynyl carbamate (CID 19111) is 1-phenylprop-2-ynyl carbamate.
What is the SMILES notation for 1-phenylprop-2-ynyl carbamate?
The canonical SMILES for 1-phenylprop-2-ynyl carbamate is C#CC(OC(N)=O)c1ccccc1.
What is the InChIKey of 1-phenylprop-2-ynyl carbamate?
The InChIKey is MTTYXGPMZKRTCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2/c1-2-9(13-10(11)12)8-6-4-3-5-7-8/h1,3-7,9H,(H2,11,12).
What are the key properties of 1-phenylprop-2-ynyl carbamate?
1-phenylprop-2-ynyl carbamate has a molecular weight of 175.19 g/mol, XLogP of 1.46, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylprop-2-ynyl carbamate is sourced from PubChem (CID 19111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).