(4-isocyanato-2-methoxyphenyl)-(4-isocyanato-3-methylphenyl)diazene

C16H12N4O3 — CID 21242740

IUPAC(4-isocyanato-2-methoxyphenyl)-(4-isocyanato-3-methylphenyl)diazene
SMILESCOc1cc(N=C=O)ccc1/N=N/c1ccc(N=C=O)c(C)c1
InChIInChI=1S/C16H12N4O3/c1-11-7-13(4-5-14(11)18-10-22)19-20-15-6-3-12(17-9-21)8-16(15)23-2/h3-8H,1-2H3/b20-19+
InChIKeyLSQRHTQFBMPWIR-FMQUCBEESA-N
MW308.30 g/mol
LogP4.35
Rot. Bonds5

About (4-isocyanato-2-methoxyphenyl)-(4-isocyanato-3-methylphenyl)diazene

(4-isocyanato-2-methoxyphenyl)-(4-isocyanato-3-methylphenyl)diazene (PubChem CID 21242740) has the molecular formula C16H12N4O3 and a molecular weight of 308.30 g/mol. Its IUPAC name is (4-isocyanato-2-methoxyphenyl)-(4-isocyanato-3-methylphenyl)diazene.

Molecular Properties

Compound Name(4-isocyanato-2-methoxyphenyl)-(4-isocyanato-3-methylphenyl)diazene
PubChem CID21242740
Molecular FormulaC16H12N4O3
Molecular Weight308.30 g/mol
Exact Mass308.09
IUPAC Name(4-isocyanato-2-methoxyphenyl)-(4-isocyanato-3-methylphenyl)diazene
SMILESCOc1cc(N=C=O)ccc1/N=N/c1ccc(N=C=O)c(C)c1
InChIInChI=1S/C16H12N4O3/c1-11-7-13(4-5-14(11)18-10-22)19-20-15-6-3-12(17-9-21)8-16(15)23-2/h3-8H,1-2H3/b20-19+
InChIKeyLSQRHTQFBMPWIR-FMQUCBEESA-N
XLogP4.35
TPSA92.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.30
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

(4-isocyanato-3-methylphenyl)-(4-isocyanatophenyl)diazene
CID 20549137
4-[(3,4-dimethylphenyl)diazenyl]-3-methoxyaniline
CID 118049560
1-isocyanato-4-(4-isocyanatophenyl)-2-methylbenzene
CID 89251448
4-isocyanato-2-methoxy-1-methylsulfonylbenzene
CID 87532233
2,4-diisocyanato-1-methylbenzene;hydron
CID 174698071
zinc;2,4-diisocyanato-1-methylbenzene;oxygen(2-)
CID 162119581
4-tert-butyl-1-isocyanato-2-methoxybenzene
CID 56975447
4-isocyanato-1-methoxy-2-(trifluoromethoxy)benzene
CID 169352878
CID 170841644
CID 170841644
2,4-diisocyanato-1-methylbenzene;isocyanic acid
CID 87867376
2-butoxy-1,4-diisocyanatobenzene
CID 139627431
1-chloro-4-isocyanato-2-methylbenzene
CID 11400996

Frequently Asked Questions

What is the IUPAC name of (4-isocyanato-2-methoxyphenyl)-(4-isocyanato-3-methylphenyl)diazene?
The IUPAC name of (4-isocyanato-2-methoxyphenyl)-(4-isocyanato-3-methylphenyl)diazene (CID 21242740) is (4-isocyanato-2-methoxyphenyl)-(4-isocyanato-3-methylphenyl)diazene.
What is the SMILES notation for (4-isocyanato-2-methoxyphenyl)-(4-isocyanato-3-methylphenyl)diazene?
The canonical SMILES for (4-isocyanato-2-methoxyphenyl)-(4-isocyanato-3-methylphenyl)diazene is COc1cc(N=C=O)ccc1/N=N/c1ccc(N=C=O)c(C)c1.
What is the InChIKey of (4-isocyanato-2-methoxyphenyl)-(4-isocyanato-3-methylphenyl)diazene?
The InChIKey is LSQRHTQFBMPWIR-FMQUCBEESA-N. The full InChI is InChI=1S/C16H12N4O3/c1-11-7-13(4-5-14(11)18-10-22)19-20-15-6-3-12(17-9-21)8-16(15)23-2/h3-8H,1-2H3/b20-19+.
What are the key properties of (4-isocyanato-2-methoxyphenyl)-(4-isocyanato-3-methylphenyl)diazene?
(4-isocyanato-2-methoxyphenyl)-(4-isocyanato-3-methylphenyl)diazene has a molecular weight of 308.30 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-isocyanato-2-methoxyphenyl)-(4-isocyanato-3-methylphenyl)diazene is sourced from PubChem (CID 21242740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).