2,4-diisocyanato-1-methylbenzene;hydron

C9H7N2O2+ — CID 174698071

IUPAC2,4-diisocyanato-1-methylbenzene;hydron
SMILESCc1ccc(N=C=O)cc1N=C=O.[H+]
InChIInChI=1S/C9H6N2O2/c1-7-2-3-8(10-5-12)4-9(7)11-6-13/h2-4H,1H3/p+1
InChIKeyDVKJHBMWWAPEIU-UHFFFAOYSA-O
MW175.17 g/mol
LogP2.04
Rot. Bonds2

About 2,4-diisocyanato-1-methylbenzene;hydron

2,4-diisocyanato-1-methylbenzene;hydron (PubChem CID 174698071) has the molecular formula C9H7N2O2+ and a molecular weight of 175.17 g/mol. Its IUPAC name is 2,4-diisocyanato-1-methylbenzene;hydron.

Molecular Properties

Compound Name2,4-diisocyanato-1-methylbenzene;hydron
PubChem CID174698071
Molecular FormulaC9H7N2O2+
Molecular Weight175.17 g/mol
Exact Mass175.05
IUPAC Name2,4-diisocyanato-1-methylbenzene;hydron
SMILESCc1ccc(N=C=O)cc1N=C=O.[H+]
InChIInChI=1S/C9H6N2O2/c1-7-2-3-8(10-5-12)4-9(7)11-6-13/h2-4H,1H3/p+1
InChIKeyDVKJHBMWWAPEIU-UHFFFAOYSA-O
XLogP2.04
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.17
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Toluene 2,6-Diisocyanate
CID 7040
Toluene 2,4-Diisocyanate
CID 11443
Diphenylmethane diisocyanate
CID 7570
2,4-Diaminotoluene
CID 7261
Bitolylene diisocyanate
CID 7072
4-Methylphenyl isocyanate
CID 69325
2,4'-Diphenylmethane diisocyanate
CID 62593
1,3-Diisocyanatobenzene
CID 31262
3,3'-Dimethyldiphenyl methane-4,4'-diisocyanate
CID 61090
Diphenylmethane-2,2'-diisocyanate
CID 62450
2-Tolyl isocyanate
CID 69194
m-Tolyl isocyanate
CID 69303

Frequently Asked Questions

What is the IUPAC name of 2,4-diisocyanato-1-methylbenzene;hydron?
The IUPAC name of 2,4-diisocyanato-1-methylbenzene;hydron (CID 174698071) is 2,4-diisocyanato-1-methylbenzene;hydron.
What is the SMILES notation for 2,4-diisocyanato-1-methylbenzene;hydron?
The canonical SMILES for 2,4-diisocyanato-1-methylbenzene;hydron is Cc1ccc(N=C=O)cc1N=C=O.[H+].
What is the InChIKey of 2,4-diisocyanato-1-methylbenzene;hydron?
The InChIKey is DVKJHBMWWAPEIU-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H6N2O2/c1-7-2-3-8(10-5-12)4-9(7)11-6-13/h2-4H,1H3/p+1.
What are the key properties of 2,4-diisocyanato-1-methylbenzene;hydron?
2,4-diisocyanato-1-methylbenzene;hydron has a molecular weight of 175.17 g/mol, XLogP of 2.04, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diisocyanato-1-methylbenzene;hydron is sourced from PubChem (CID 174698071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).