1-isocyanato-3-(1-isocyanatoethenyl)-2-[(Z)-prop-1-enyl]benzene

C13H10N2O2 — CID 163527348

IUPAC1-isocyanato-3-(1-isocyanatoethenyl)-2-[(Z)-prop-1-enyl]benzene
SMILESC=C(N=C=O)c1cccc(N=C=O)c1/C=C\C
InChIInChI=1S/C13H10N2O2/c1-3-5-12-11(10(2)14-8-16)6-4-7-13(12)15-9-17/h3-7H,2H2,1H3/b5-3-
InChIKeyDPXARYSUQFXAQY-HYXAFXHYSA-N
MW226.23 g/mol
LogP2.99
Rot. Bonds4

About 1-isocyanato-3-(1-isocyanatoethenyl)-2-[(Z)-prop-1-enyl]benzene

1-isocyanato-3-(1-isocyanatoethenyl)-2-[(Z)-prop-1-enyl]benzene (PubChem CID 163527348) has the molecular formula C13H10N2O2 and a molecular weight of 226.23 g/mol. Its IUPAC name is 1-isocyanato-3-(1-isocyanatoethenyl)-2-[(Z)-prop-1-enyl]benzene.

Molecular Properties

Compound Name1-isocyanato-3-(1-isocyanatoethenyl)-2-[(Z)-prop-1-enyl]benzene
PubChem CID163527348
Molecular FormulaC13H10N2O2
Molecular Weight226.23 g/mol
Exact Mass226.07
IUPAC Name1-isocyanato-3-(1-isocyanatoethenyl)-2-[(Z)-prop-1-enyl]benzene
SMILESC=C(N=C=O)c1cccc(N=C=O)c1/C=C\C
InChIInChI=1S/C13H10N2O2/c1-3-5-12-11(10(2)14-8-16)6-4-7-13(12)15-9-17/h3-7H,2H2,1H3/b5-3-
InChIKeyDPXARYSUQFXAQY-HYXAFXHYSA-N
XLogP2.99
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-isocyanato-3-(1-isocyanatoethenyl)-2-[(Z)-prop-1-enyl]benzene?
The IUPAC name of 1-isocyanato-3-(1-isocyanatoethenyl)-2-[(Z)-prop-1-enyl]benzene (CID 163527348) is 1-isocyanato-3-(1-isocyanatoethenyl)-2-[(Z)-prop-1-enyl]benzene.
What is the SMILES notation for 1-isocyanato-3-(1-isocyanatoethenyl)-2-[(Z)-prop-1-enyl]benzene?
The canonical SMILES for 1-isocyanato-3-(1-isocyanatoethenyl)-2-[(Z)-prop-1-enyl]benzene is C=C(N=C=O)c1cccc(N=C=O)c1/C=C\C.
What is the InChIKey of 1-isocyanato-3-(1-isocyanatoethenyl)-2-[(Z)-prop-1-enyl]benzene?
The InChIKey is DPXARYSUQFXAQY-HYXAFXHYSA-N. The full InChI is InChI=1S/C13H10N2O2/c1-3-5-12-11(10(2)14-8-16)6-4-7-13(12)15-9-17/h3-7H,2H2,1H3/b5-3-.
What are the key properties of 1-isocyanato-3-(1-isocyanatoethenyl)-2-[(Z)-prop-1-enyl]benzene?
1-isocyanato-3-(1-isocyanatoethenyl)-2-[(Z)-prop-1-enyl]benzene has a molecular weight of 226.23 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanato-3-(1-isocyanatoethenyl)-2-[(Z)-prop-1-enyl]benzene is sourced from PubChem (CID 163527348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).