bis(prop-2-enyl) benzene-1,2-dicarboxylate;formonitrile;urea

C16H19N3O5 — CID 174812366

IUPACbis(prop-2-enyl) benzene-1,2-dicarboxylate;formonitrile;urea
SMILESC#N.C=CCOC(=O)c1ccccc1C(=O)OCC=C.NC(N)=O
InChIInChI=1S/C14H14O4.CH4N2O.CHN/c1-3-9-17-13(15)11-7-5-6-8-12(11)14(16)18-10-4-2;2-1(3)4;1-2/h3-8H,1-2,9-10H2;(H4,2,3,4);1H
InChIKeyGYQUWIHSVWBZFM-UHFFFAOYSA-N
MW333.34 g/mol
LogP1.54
Rot. Bonds6

About bis(prop-2-enyl) benzene-1,2-dicarboxylate;formonitrile;urea

bis(prop-2-enyl) benzene-1,2-dicarboxylate;formonitrile;urea (PubChem CID 174812366) has the molecular formula C16H19N3O5 and a molecular weight of 333.34 g/mol. Its IUPAC name is bis(prop-2-enyl) benzene-1,2-dicarboxylate;formonitrile;urea.

Molecular Properties

Compound Namebis(prop-2-enyl) benzene-1,2-dicarboxylate;formonitrile;urea
PubChem CID174812366
Molecular FormulaC16H19N3O5
Molecular Weight333.34 g/mol
Exact Mass333.13
IUPAC Namebis(prop-2-enyl) benzene-1,2-dicarboxylate;formonitrile;urea
SMILESC#N.C=CCOC(=O)c1ccccc1C(=O)OCC=C.NC(N)=O
InChIInChI=1S/C14H14O4.CH4N2O.CHN/c1-3-9-17-13(15)11-7-5-6-8-12(11)14(16)18-10-4-2;2-1(3)4;1-2/h3-8H,1-2,9-10H2;(H4,2,3,4);1H
InChIKeyGYQUWIHSVWBZFM-UHFFFAOYSA-N
XLogP1.54
TPSA145.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze bis(prop-2-enyl) benzene-1,2-dicarboxylate;formonitrile;urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis(prop-2-enyl) benzene-1,2-dicarboxylate
CID 8560
bis(prop-2-enyl) benzene-1,2-dicarboxylate;hydron
CID 174523101
bis(prop-2-enyl) benzene-1,2-dicarboxylate;prop-2-enylbenzene
CID 70559251
1-O-pent-4-enyl 2-O-prop-2-enyl benzene-1,2-dicarboxylate
CID 12031226
sodium 2-prop-2-enoxycarbonylphenolate
CID 66916174
1-O-(2-buta-1,3-dien-2-yloxyethyl) 2-O-prop-2-enyl benzene-1,2-dicarboxylate
CID 89020444
prop-2-enyl 2-carboxyoxybenzoate
CID 68885826
prop-2-enyl 2-sulfooxybenzoate
CID 175173068
ethoxyethane;prop-2-enyl 2-hydroxybenzoate
CID 68931624
bis(prop-2-enyl) benzene-1,2-dicarboxylate;1,2,3-tri(propan-2-yl)benzene
CID 66794304
prop-2-enyl 2-[(E)-2-phenylethenyl]benzoate
CID 67876110
prop-2-enyl 2-(methoxycarbonylamino)benzoate
CID 101058820

Frequently Asked Questions

What is the IUPAC name of bis(prop-2-enyl) benzene-1,2-dicarboxylate;formonitrile;urea?
The IUPAC name of bis(prop-2-enyl) benzene-1,2-dicarboxylate;formonitrile;urea (CID 174812366) is bis(prop-2-enyl) benzene-1,2-dicarboxylate;formonitrile;urea.
What is the SMILES notation for bis(prop-2-enyl) benzene-1,2-dicarboxylate;formonitrile;urea?
The canonical SMILES for bis(prop-2-enyl) benzene-1,2-dicarboxylate;formonitrile;urea is C#N.C=CCOC(=O)c1ccccc1C(=O)OCC=C.NC(N)=O.
What is the InChIKey of bis(prop-2-enyl) benzene-1,2-dicarboxylate;formonitrile;urea?
The InChIKey is GYQUWIHSVWBZFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O4.CH4N2O.CHN/c1-3-9-17-13(15)11-7-5-6-8-12(11)14(16)18-10-4-2;2-1(3)4;1-2/h3-8H,1-2,9-10H2;(H4,2,3,4);1H.
What are the key properties of bis(prop-2-enyl) benzene-1,2-dicarboxylate;formonitrile;urea?
bis(prop-2-enyl) benzene-1,2-dicarboxylate;formonitrile;urea has a molecular weight of 333.34 g/mol, XLogP of 1.54, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(prop-2-enyl) benzene-1,2-dicarboxylate;formonitrile;urea is sourced from PubChem (CID 174812366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).