1-benzyl-2,3-diisocyanato-4-methoxybenzene

C16H12N2O3 — CID 141035401

IUPAC1-benzyl-2,3-diisocyanato-4-methoxybenzene
SMILESCOc1ccc(Cc2ccccc2)c(N=C=O)c1N=C=O
InChIInChI=1S/C16H12N2O3/c1-21-14-8-7-13(9-12-5-3-2-4-6-12)15(17-10-19)16(14)18-11-20/h2-8H,9H2,1H3
InChIKeyBRNIKDXGZJWDHU-UHFFFAOYSA-N
MW280.28 g/mol
LogP3.22
Rot. Bonds5

About 1-benzyl-2,3-diisocyanato-4-methoxybenzene

1-benzyl-2,3-diisocyanato-4-methoxybenzene (PubChem CID 141035401) has the molecular formula C16H12N2O3 and a molecular weight of 280.28 g/mol. Its IUPAC name is 1-benzyl-2,3-diisocyanato-4-methoxybenzene.

Molecular Properties

Compound Name1-benzyl-2,3-diisocyanato-4-methoxybenzene
PubChem CID141035401
Molecular FormulaC16H12N2O3
Molecular Weight280.28 g/mol
Exact Mass280.08
IUPAC Name1-benzyl-2,3-diisocyanato-4-methoxybenzene
SMILESCOc1ccc(Cc2ccccc2)c(N=C=O)c1N=C=O
InChIInChI=1S/C16H12N2O3/c1-21-14-8-7-13(9-12-5-3-2-4-6-12)15(17-10-19)16(14)18-11-20/h2-8H,9H2,1H3
InChIKeyBRNIKDXGZJWDHU-UHFFFAOYSA-N
XLogP3.22
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,5-dibenzyl-2,4-dimethoxybenzene
CID 134865682
1-benzyl-2-bromo-3,4-dimethoxybenzene
CID 10733510
1-benzyl-4,5-diisocyanato-2-methylbenzene
CID 23166424
benzylbenzene;methoxymethane
CID 161110966
4-benzyl-3-methoxyaniline
CID 22599955
benzylbenzene;ethane;methoxymethane
CID 159187560
3-benzyl-1,2-dibutyl-4-methoxybenzene
CID 70537049
1-benzyl-3,5-diisocyanato-2-methylbenzene
CID 88646280
azane;4-benzyl-1,2-dimethoxybenzene
CID 69220644
1-benzyl-4-bromo-2,5-dimethoxybenzene
CID 90014270
1,2,3-trimethoxy-4-[(4-phenoxyphenyl)methyl]benzene
CID 54421334
1,2-diisocyanato-3-methyl-4-[(2-methylphenyl)methyl]benzene
CID 142766944

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2,3-diisocyanato-4-methoxybenzene?
The IUPAC name of 1-benzyl-2,3-diisocyanato-4-methoxybenzene (CID 141035401) is 1-benzyl-2,3-diisocyanato-4-methoxybenzene.
What is the SMILES notation for 1-benzyl-2,3-diisocyanato-4-methoxybenzene?
The canonical SMILES for 1-benzyl-2,3-diisocyanato-4-methoxybenzene is COc1ccc(Cc2ccccc2)c(N=C=O)c1N=C=O.
What is the InChIKey of 1-benzyl-2,3-diisocyanato-4-methoxybenzene?
The InChIKey is BRNIKDXGZJWDHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O3/c1-21-14-8-7-13(9-12-5-3-2-4-6-12)15(17-10-19)16(14)18-11-20/h2-8H,9H2,1H3.
What are the key properties of 1-benzyl-2,3-diisocyanato-4-methoxybenzene?
1-benzyl-2,3-diisocyanato-4-methoxybenzene has a molecular weight of 280.28 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2,3-diisocyanato-4-methoxybenzene is sourced from PubChem (CID 141035401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).