1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene;prop-2-enamide

C18H15N3O3 — CID 174974366

IUPAC1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene;prop-2-enamide
SMILESC=CC(N)=O.O=C=Nc1ccc(Cc2ccc(N=C=O)cc2)cc1
InChIInChI=1S/C15H10N2O2.C3H5NO/c18-10-16-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)17-11-19;1-2-3(4)5/h1-8H,9H2;2H,1H2,(H2,4,5)
InChIKeyDBBLZLBMGSUCBV-UHFFFAOYSA-N
MW321.34 g/mol
LogP2.87
Rot. Bonds5

About 1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene;prop-2-enamide

1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene;prop-2-enamide (PubChem CID 174974366) has the molecular formula C18H15N3O3 and a molecular weight of 321.34 g/mol. Its IUPAC name is 1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene;prop-2-enamide.

Molecular Properties

Compound Name1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene;prop-2-enamide
PubChem CID174974366
Molecular FormulaC18H15N3O3
Molecular Weight321.34 g/mol
Exact Mass321.11
IUPAC Name1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene;prop-2-enamide
SMILESC=CC(N)=O.O=C=Nc1ccc(Cc2ccc(N=C=O)cc2)cc1
InChIInChI=1S/C15H10N2O2.C3H5NO/c18-10-16-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)17-11-19;1-2-3(4)5/h1-8H,9H2;2H,1H2,(H2,4,5)
InChIKeyDBBLZLBMGSUCBV-UHFFFAOYSA-N
XLogP2.87
TPSA101.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[4-[(4-isocyanatophenyl)methyl]anilino]methanol
CID 20588288
2-[4-[(4-isocyanatophenyl)methyl]phenyl]iminoacetaldehyde
CID 21052069
O-[4-[(4-isocyanatophenyl)methyl]phenyl]hydroxylamine
CID 89253250
1,4-bis[(4-isocyanatophenyl)methyl]benzene;methylimino(oxo)methane;molecular iodine
CID 160640449
[2,4-bis[(4-isocyanatophenyl)methyl]phenyl] carbamate
CID 88738460
methyl N-[4-[(4-isocyanatophenyl)methyl]phenyl]carbamate
CID 11818380
4-[4-[[4-[(4-isocyanatophenyl)methyl]phenyl]carbamoyloxy]butoxy]butyl N-[4-[(4-isocyanatophenyl)methyl]phenyl]carbamate
CID 20730777
N-[4-[(4-isocyanatophenyl)methyl]phenyl]-N-[[4-[(4-isocyanatophenyl)methyl]phenyl]carbamoyl]formamide
CID 89025341
N-[4-[(3-isocyanatophenyl)methyl]phenyl]ethenimine
CID 134484568
1-isocyanato-2-[[4-isocyanato-3-[(4-isocyanatophenyl)methyl]phenyl]methyl]-4-[(4-isocyanatophenyl)methyl]benzene
CID 22475763
1,3,5-tris[(4-isocyanatophenyl)methyl]-1,3,5-triazinane-2,4,6-trione
CID 102249764
1,2-bis[(4-isocyanatophenyl)methyl]benzene isocyanate
CID 21477409

Frequently Asked Questions

What is the IUPAC name of 1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene;prop-2-enamide?
The IUPAC name of 1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene;prop-2-enamide (CID 174974366) is 1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene;prop-2-enamide.
What is the SMILES notation for 1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene;prop-2-enamide?
The canonical SMILES for 1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene;prop-2-enamide is C=CC(N)=O.O=C=Nc1ccc(Cc2ccc(N=C=O)cc2)cc1.
What is the InChIKey of 1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene;prop-2-enamide?
The InChIKey is DBBLZLBMGSUCBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2O2.C3H5NO/c18-10-16-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)17-11-19;1-2-3(4)5/h1-8H,9H2;2H,1H2,(H2,4,5).
What are the key properties of 1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene;prop-2-enamide?
1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene;prop-2-enamide has a molecular weight of 321.34 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene;prop-2-enamide is sourced from PubChem (CID 174974366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).