1-(diisocyanomethyl)-3-methylbenzene

C10H8N2 — CID 57015247

IUPAC1-(diisocyanomethyl)-3-methylbenzene
SMILES[C-]#[N+]C([N+]#[C-])c1cccc(C)c1
InChIInChI=1S/C10H8N2/c1-8-5-4-6-9(7-8)10(11-2)12-3/h4-7,10H,1H3
InChIKeyYAPZKPUJCKHNHI-UHFFFAOYSA-N
MW156.19 g/mol
LogP2.83
Rot. Bonds1

About 1-(diisocyanomethyl)-3-methylbenzene

1-(diisocyanomethyl)-3-methylbenzene (PubChem CID 57015247) has the molecular formula C10H8N2 and a molecular weight of 156.19 g/mol. Its IUPAC name is 1-(diisocyanomethyl)-3-methylbenzene.

Molecular Properties

Compound Name1-(diisocyanomethyl)-3-methylbenzene
PubChem CID57015247
Molecular FormulaC10H8N2
Molecular Weight156.19 g/mol
Exact Mass156.07
IUPAC Name1-(diisocyanomethyl)-3-methylbenzene
SMILES[C-]#[N+]C([N+]#[C-])c1cccc(C)c1
InChIInChI=1S/C10H8N2/c1-8-5-4-6-9(7-8)10(11-2)12-3/h4-7,10H,1H3
InChIKeyYAPZKPUJCKHNHI-UHFFFAOYSA-N
XLogP2.83
TPSA8.72 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.19
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

1-methyl-3-[1,2,2-tris(3-methylphenyl)ethyl]benzene
CID 117071538
ethane;1-methyl-3-propan-2-ylbenzene
CID 142020139
hydrogen peroxide;bis(1-methyl-3-propan-2-ylbenzene)
CID 172708535
benzene;ethane;1-methyl-3-propan-2-ylbenzene
CID 143383161
CID 142381961
CID 142381961
(3-methylphenyl)methanediamine;dihydrochloride
CID 67649251
1-[di(butan-2-yloxy)methyl]-3-methylbenzene
CID 23199715
1-(difluoromethyl)-3-methylbenzene;ethane;1,3-xylene
CID 177243602
[(1S)-1-(3-methylphenyl)ethyl]azanium chloride
CID 155931226
1-methyl-3-(1,2,2-trifluoroethyl)benzene
CID 147922323
(2S)-2-(3-methylphenyl)propanoate
CID 86312552
1-(1-methoxypropan-2-yl)-3-methylbenzene
CID 88998801

Frequently Asked Questions

What is the IUPAC name of 1-(diisocyanomethyl)-3-methylbenzene?
The IUPAC name of 1-(diisocyanomethyl)-3-methylbenzene (CID 57015247) is 1-(diisocyanomethyl)-3-methylbenzene.
What is the SMILES notation for 1-(diisocyanomethyl)-3-methylbenzene?
The canonical SMILES for 1-(diisocyanomethyl)-3-methylbenzene is [C-]#[N+]C([N+]#[C-])c1cccc(C)c1.
What is the InChIKey of 1-(diisocyanomethyl)-3-methylbenzene?
The InChIKey is YAPZKPUJCKHNHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2/c1-8-5-4-6-9(7-8)10(11-2)12-3/h4-7,10H,1H3.
What are the key properties of 1-(diisocyanomethyl)-3-methylbenzene?
1-(diisocyanomethyl)-3-methylbenzene has a molecular weight of 156.19 g/mol, XLogP of 2.83, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diisocyanomethyl)-3-methylbenzene is sourced from PubChem (CID 57015247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).