3,4-diisocyanato-2-methylphenol

C9H6N2O3 — CID 23295090

IUPAC3,4-diisocyanato-2-methylphenol
SMILESCc1c(O)ccc(N=C=O)c1N=C=O
InChIInChI=1S/C9H6N2O3/c1-6-8(14)3-2-7(10-4-12)9(6)11-5-13/h2-3,14H,1H3
InChIKeyYAPBILDQDDVRGW-UHFFFAOYSA-N
MW190.16 g/mol
LogP1.64
Rot. Bonds2

About 3,4-diisocyanato-2-methylphenol

3,4-diisocyanato-2-methylphenol (PubChem CID 23295090) has the molecular formula C9H6N2O3 and a molecular weight of 190.16 g/mol. Its IUPAC name is 3,4-diisocyanato-2-methylphenol.

Molecular Properties

Compound Name3,4-diisocyanato-2-methylphenol
PubChem CID23295090
Molecular FormulaC9H6N2O3
Molecular Weight190.16 g/mol
Exact Mass190.04
IUPAC Name3,4-diisocyanato-2-methylphenol
SMILESCc1c(O)ccc(N=C=O)c1N=C=O
InChIInChI=1S/C9H6N2O3/c1-6-8(14)3-2-7(10-4-12)9(6)11-5-13/h2-3,14H,1H3
InChIKeyYAPBILDQDDVRGW-UHFFFAOYSA-N
XLogP1.64
TPSA79.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.16
LogP ≤ 51.64
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'}

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Related Compounds

2-isocyanato-4-methylphenol
CID 83382946
1,2,5-triisocyanato-3,4-dimethylbenzene
CID 87556627
1,2-diisocyanato-3-methyl-4-[(2-methylphenyl)methyl]benzene
CID 142766944
2-isocyanato-3-methylphenol
CID 45082878
2,3-diisocyanato-1-methylnaphthalene
CID 54279520
3-fluoro-6-isocyanato-2-methylphenol
CID 169354327
2-isocyanatobenzene-1,3-diol
CID 88843345
3-isocyanato-2-methoxy-4-methylphenol
CID 88681062
2,3-dimethylbenzene-1,4-diol;hydrate
CID 172699169
1-[bis(2-isocyanato-3-methylphenyl)methyl]-2,3-diisocyanatobenzene
CID 87528112
1,2-diisocyanatochrysene
CID 87779378
1,2-diisocyanato-3,4-bis(isocyanatomethyl)benzene
CID 140845883

Frequently Asked Questions

What is the IUPAC name of 3,4-diisocyanato-2-methylphenol?
The IUPAC name of 3,4-diisocyanato-2-methylphenol (CID 23295090) is 3,4-diisocyanato-2-methylphenol.
What is the SMILES notation for 3,4-diisocyanato-2-methylphenol?
The canonical SMILES for 3,4-diisocyanato-2-methylphenol is Cc1c(O)ccc(N=C=O)c1N=C=O.
What is the InChIKey of 3,4-diisocyanato-2-methylphenol?
The InChIKey is YAPBILDQDDVRGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O3/c1-6-8(14)3-2-7(10-4-12)9(6)11-5-13/h2-3,14H,1H3.
What are the key properties of 3,4-diisocyanato-2-methylphenol?
3,4-diisocyanato-2-methylphenol has a molecular weight of 190.16 g/mol, XLogP of 1.64, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diisocyanato-2-methylphenol is sourced from PubChem (CID 23295090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).