1-isocyanato-2-[(4-isocyanato-3-methoxyphenyl)methyl]-3-methoxybenzene

C17H14N2O4 — CID 87276451

IUPAC1-isocyanato-2-[(4-isocyanato-3-methoxyphenyl)methyl]-3-methoxybenzene
SMILESCOc1cc(Cc2c(N=C=O)cccc2OC)ccc1N=C=O
InChIInChI=1S/C17H14N2O4/c1-22-16-5-3-4-14(18-10-20)13(16)8-12-6-7-15(19-11-21)17(9-12)23-2/h3-7,9H,8H2,1-2H3
InChIKeyNBJMOTIUGQQFBQ-UHFFFAOYSA-N
MW310.31 g/mol
LogP3.23
Rot. Bonds6

About 1-isocyanato-2-[(4-isocyanato-3-methoxyphenyl)methyl]-3-methoxybenzene

1-isocyanato-2-[(4-isocyanato-3-methoxyphenyl)methyl]-3-methoxybenzene (PubChem CID 87276451) has the molecular formula C17H14N2O4 and a molecular weight of 310.31 g/mol. Its IUPAC name is 1-isocyanato-2-[(4-isocyanato-3-methoxyphenyl)methyl]-3-methoxybenzene.

Molecular Properties

Compound Name1-isocyanato-2-[(4-isocyanato-3-methoxyphenyl)methyl]-3-methoxybenzene
PubChem CID87276451
Molecular FormulaC17H14N2O4
Molecular Weight310.31 g/mol
Exact Mass310.10
IUPAC Name1-isocyanato-2-[(4-isocyanato-3-methoxyphenyl)methyl]-3-methoxybenzene
SMILESCOc1cc(Cc2c(N=C=O)cccc2OC)ccc1N=C=O
InChIInChI=1S/C17H14N2O4/c1-22-16-5-3-4-14(18-10-20)13(16)8-12-6-7-15(19-11-21)17(9-12)23-2/h3-7,9H,8H2,1-2H3
InChIKeyNBJMOTIUGQQFBQ-UHFFFAOYSA-N
XLogP3.23
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 53.23
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

3,3'-Dimethoxybenzidine-4,4'-diisocyanate
CID 7069
Benzenamine, 4,4'-methylenebis(2-methoxy-
CID 458828
C.I. Azoic Diazo Component 48
CID 66685
2-(2-Amino-3-methoxyphenyl)-6-methoxyaniline
CID 15935086
2,5-dimethoxy-4-[(E)-2-phenylethenyl]aniline
CID 44318573
1-Isocyanato-3-methoxy-2-methylbenzene
CID 60208799
(1,1'-Biphenyl)-4-diazonium, 2,5-dibutoxy-4'-methoxy-, chloride
CID 44144712
4-(4-Amino-2,5-dimethoxyphenyl)-2,5-dimethoxyaniline
CID 21496658
4-(4-Aminophenyl)-2,3-dimethoxyaniline
CID 22263334
1-Isocyanato-2-methoxy-4-methylbenzene
CID 83914284
G3Nlb562YD
CID 20446823
2,5-Dimethoxy[1,1'-biphenyl]-4-amine
CID 44145267

Frequently Asked Questions

What is the IUPAC name of 1-isocyanato-2-[(4-isocyanato-3-methoxyphenyl)methyl]-3-methoxybenzene?
The IUPAC name of 1-isocyanato-2-[(4-isocyanato-3-methoxyphenyl)methyl]-3-methoxybenzene (CID 87276451) is 1-isocyanato-2-[(4-isocyanato-3-methoxyphenyl)methyl]-3-methoxybenzene.
What is the SMILES notation for 1-isocyanato-2-[(4-isocyanato-3-methoxyphenyl)methyl]-3-methoxybenzene?
The canonical SMILES for 1-isocyanato-2-[(4-isocyanato-3-methoxyphenyl)methyl]-3-methoxybenzene is COc1cc(Cc2c(N=C=O)cccc2OC)ccc1N=C=O.
What is the InChIKey of 1-isocyanato-2-[(4-isocyanato-3-methoxyphenyl)methyl]-3-methoxybenzene?
The InChIKey is NBJMOTIUGQQFBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O4/c1-22-16-5-3-4-14(18-10-20)13(16)8-12-6-7-15(19-11-21)17(9-12)23-2/h3-7,9H,8H2,1-2H3.
What are the key properties of 1-isocyanato-2-[(4-isocyanato-3-methoxyphenyl)methyl]-3-methoxybenzene?
1-isocyanato-2-[(4-isocyanato-3-methoxyphenyl)methyl]-3-methoxybenzene has a molecular weight of 310.31 g/mol, XLogP of 3.23, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanato-2-[(4-isocyanato-3-methoxyphenyl)methyl]-3-methoxybenzene is sourced from PubChem (CID 87276451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).