(4-ethynylphenyl)methyl carbamate

C10H9NO2 — CID 126697141

IUPAC(4-ethynylphenyl)methyl carbamate
SMILESC#Cc1ccc(COC(N)=O)cc1
InChIInChI=1S/C10H9NO2/c1-2-8-3-5-9(6-4-8)7-13-10(11)12/h1,3-6H,7H2,(H2,11,12)
InChIKeyVSFDAEUABNDCAS-UHFFFAOYSA-N
MW175.19 g/mol
LogP1.26
Rot. Bonds2

About (4-ethynylphenyl)methyl carbamate

(4-ethynylphenyl)methyl carbamate (PubChem CID 126697141) has the molecular formula C10H9NO2 and a molecular weight of 175.19 g/mol. Its IUPAC name is (4-ethynylphenyl)methyl carbamate.

Molecular Properties

Compound Name(4-ethynylphenyl)methyl carbamate
PubChem CID126697141
Molecular FormulaC10H9NO2
Molecular Weight175.19 g/mol
Exact Mass175.06
IUPAC Name(4-ethynylphenyl)methyl carbamate
SMILESC#Cc1ccc(COC(N)=O)cc1
InChIInChI=1S/C10H9NO2/c1-2-8-3-5-9(6-4-8)7-13-10(11)12/h1,3-6H,7H2,(H2,11,12)
InChIKeyVSFDAEUABNDCAS-UHFFFAOYSA-N
XLogP1.26
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 ≤ 51.26
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

[4-(methoxymethyl)phenyl]methyl carbamate
CID 175563517
benzyl carbamate;heptahydrochloride
CID 141351835
benzyl N-[2-(4-ethynylphenyl)ethyl]carbamate
CID 138986465
(4-phenylphenyl)methyl carbamate
CID 123751479
1-(buta-1,3-dien-2-yloxymethyl)-4-ethynylbenzene;ethane
CID 143570593
1-(ethoxymethyl)-4-ethynylbenzene
CID 86643750
(4-ethynylphenyl)methoxy-dimethylsilane
CID 174611884
(4-nonoxyphenyl)methyl carbamate
CID 154021041
[4-(2-phenylethoxy)phenyl]methyl carbamate
CID 141040425
1-ethynyl-4-(methoxymethoxymethyl)benzene
CID 14481693
[4-(propylaminomethyl)phenyl]methyl carbamate
CID 175323121
(4-hydroxyphenyl)methyl hydrogen carbonate
CID 19956654

Frequently Asked Questions

What is the IUPAC name of (4-ethynylphenyl)methyl carbamate?
The IUPAC name of (4-ethynylphenyl)methyl carbamate (CID 126697141) is (4-ethynylphenyl)methyl carbamate.
What is the SMILES notation for (4-ethynylphenyl)methyl carbamate?
The canonical SMILES for (4-ethynylphenyl)methyl carbamate is C#Cc1ccc(COC(N)=O)cc1.
What is the InChIKey of (4-ethynylphenyl)methyl carbamate?
The InChIKey is VSFDAEUABNDCAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2/c1-2-8-3-5-9(6-4-8)7-13-10(11)12/h1,3-6H,7H2,(H2,11,12).
What are the key properties of (4-ethynylphenyl)methyl carbamate?
(4-ethynylphenyl)methyl carbamate has a molecular weight of 175.19 g/mol, XLogP of 1.26, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethynylphenyl)methyl carbamate is sourced from PubChem (CID 126697141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).