1-isocyanato-4-(4-isocyanato-3-methoxyphenyl)-2-methoxybenzene

C16H12N2O4 — CID 7069

IUPAC1-isocyanato-4-(4-isocyanato-3-methoxyphenyl)-2-methoxybenzene
SMILESCOc1cc(-c2ccc(N=C=O)c(OC)c2)ccc1N=C=O
InChIInChI=1S/C16H12N2O4/c1-21-15-7-11(3-5-13(15)17-9-19)12-4-6-14(18-10-20)16(8-12)22-2/h3-8H,1-2H3
InChIKeyQZWKEPYTBWZJJA-UHFFFAOYSA-N
MW296.28 g/mol
LogP3.31
Rot. Bonds5

About 1-isocyanato-4-(4-isocyanato-3-methoxyphenyl)-2-methoxybenzene

1-isocyanato-4-(4-isocyanato-3-methoxyphenyl)-2-methoxybenzene (PubChem CID 7069) has the molecular formula C16H12N2O4 and a molecular weight of 296.28 g/mol. Its IUPAC name is 1-isocyanato-4-(4-isocyanato-3-methoxyphenyl)-2-methoxybenzene.

Molecular Properties

Compound Name1-isocyanato-4-(4-isocyanato-3-methoxyphenyl)-2-methoxybenzene
PubChem CID7069
Molecular FormulaC16H12N2O4
Molecular Weight296.28 g/mol
Exact Mass296.08
IUPAC Name1-isocyanato-4-(4-isocyanato-3-methoxyphenyl)-2-methoxybenzene
SMILESCOc1cc(-c2ccc(N=C=O)c(OC)c2)ccc1N=C=O
InChIInChI=1S/C16H12N2O4/c1-21-15-7-11(3-5-13(15)17-9-19)12-4-6-14(18-10-20)16(8-12)22-2/h3-8H,1-2H3
InChIKeyQZWKEPYTBWZJJA-UHFFFAOYSA-N
XLogP3.31
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Dianisidine
CID 8411
o-Dianisidine dihydrochloride
CID 62311
2',2''-Dimethoxy-4',4''-biacetanilide
CID 54986
1-Methylethyl 2-(4-methoxy(1,1'-biphenyl)-3-yl)diazenecarboxylate
CID 69250380
o-Dianisidine hydrochloride
CID 12309823
3,3'-Dimethoxybiphenyl-4,4'-di(diazonium) zinc chloride
CID 16219275
4',4'''-Bi-O-acetoacetanisidide
CID 77741
N-[2-methoxy-4-[3-methoxy-4-(propanoylamino)phenyl]phenyl]propanamide
CID 4190526
3,3'-Diethoxybiphenyl-4,4'-diamine
CID 974772
N-[3-(methoxy)-4''-(trifluoromethyl)-4-biphenylyl]sulfamide
CID 11359945
4-[(E)-2-[3-[(E)-2-(4-amino-3-methoxyphenyl)ethenyl]phenyl]ethenyl]-2-methoxyaniline
CID 24785954
Benzenamine, 4,4'-methylenebis(2-methoxy-
CID 458828

Frequently Asked Questions

What is the IUPAC name of 1-isocyanato-4-(4-isocyanato-3-methoxyphenyl)-2-methoxybenzene?
The IUPAC name of 1-isocyanato-4-(4-isocyanato-3-methoxyphenyl)-2-methoxybenzene (CID 7069) is 1-isocyanato-4-(4-isocyanato-3-methoxyphenyl)-2-methoxybenzene.
What is the SMILES notation for 1-isocyanato-4-(4-isocyanato-3-methoxyphenyl)-2-methoxybenzene?
The canonical SMILES for 1-isocyanato-4-(4-isocyanato-3-methoxyphenyl)-2-methoxybenzene is COc1cc(-c2ccc(N=C=O)c(OC)c2)ccc1N=C=O.
What is the InChIKey of 1-isocyanato-4-(4-isocyanato-3-methoxyphenyl)-2-methoxybenzene?
The InChIKey is QZWKEPYTBWZJJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O4/c1-21-15-7-11(3-5-13(15)17-9-19)12-4-6-14(18-10-20)16(8-12)22-2/h3-8H,1-2H3.
What are the key properties of 1-isocyanato-4-(4-isocyanato-3-methoxyphenyl)-2-methoxybenzene?
1-isocyanato-4-(4-isocyanato-3-methoxyphenyl)-2-methoxybenzene has a molecular weight of 296.28 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanato-4-(4-isocyanato-3-methoxyphenyl)-2-methoxybenzene is sourced from PubChem (CID 7069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).