benzene;prop-2-enyl carbamate

C10H13NO2 — CID 174893735

IUPACbenzene;prop-2-enyl carbamate
SMILESC=CCOC(N)=O.c1ccccc1
InChIInChI=1S/C6H6.C4H7NO2/c1-2-4-6-5-3-1;1-2-3-7-4(5)6/h1-6H;2H,1,3H2,(H2,5,6)
InChIKeyQYWVGZKWSUIYDS-UHFFFAOYSA-N
MW179.22 g/mol
LogP1.95
Rot. Bonds2

About benzene;prop-2-enyl carbamate

benzene;prop-2-enyl carbamate (PubChem CID 174893735) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is benzene;prop-2-enyl carbamate.

Molecular Properties

Compound Namebenzene;prop-2-enyl carbamate
PubChem CID174893735
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Namebenzene;prop-2-enyl carbamate
SMILESC=CCOC(N)=O.c1ccccc1
InChIInChI=1S/C6H6.C4H7NO2/c1-2-4-6-5-3-1;1-2-3-7-4(5)6/h1-6H;2H,1,3H2,(H2,5,6)
InChIKeyQYWVGZKWSUIYDS-UHFFFAOYSA-N
XLogP1.95
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzene;prop-2-enyl carbamate?
The IUPAC name of benzene;prop-2-enyl carbamate (CID 174893735) is benzene;prop-2-enyl carbamate.
What is the SMILES notation for benzene;prop-2-enyl carbamate?
The canonical SMILES for benzene;prop-2-enyl carbamate is C=CCOC(N)=O.c1ccccc1.
What is the InChIKey of benzene;prop-2-enyl carbamate?
The InChIKey is QYWVGZKWSUIYDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6.C4H7NO2/c1-2-4-6-5-3-1;1-2-3-7-4(5)6/h1-6H;2H,1,3H2,(H2,5,6).
What are the key properties of benzene;prop-2-enyl carbamate?
benzene;prop-2-enyl carbamate has a molecular weight of 179.22 g/mol, XLogP of 1.95, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;prop-2-enyl carbamate is sourced from PubChem (CID 174893735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).