1-(2,2-diisocyanoethenyl)-4-methylbenzene

C11H8N2 — CID 58090174

IUPAC1-(2,2-diisocyanoethenyl)-4-methylbenzene
SMILES[C-]#[N+]C(=Cc1ccc(C)cc1)[N+]#[C-]
InChIInChI=1S/C11H8N2/c1-9-4-6-10(7-5-9)8-11(12-2)13-3/h4-8H,1H3
InChIKeyRSFQDCYOLGWMTO-UHFFFAOYSA-N
MW168.20 g/mol
LogP3.13
Rot. Bonds1

About 1-(2,2-diisocyanoethenyl)-4-methylbenzene

1-(2,2-diisocyanoethenyl)-4-methylbenzene (PubChem CID 58090174) has the molecular formula C11H8N2 and a molecular weight of 168.20 g/mol. Its IUPAC name is 1-(2,2-diisocyanoethenyl)-4-methylbenzene.

Molecular Properties

Compound Name1-(2,2-diisocyanoethenyl)-4-methylbenzene
PubChem CID58090174
Molecular FormulaC11H8N2
Molecular Weight168.20 g/mol
Exact Mass168.07
IUPAC Name1-(2,2-diisocyanoethenyl)-4-methylbenzene
SMILES[C-]#[N+]C(=Cc1ccc(C)cc1)[N+]#[C-]
InChIInChI=1S/C11H8N2/c1-9-4-6-10(7-5-9)8-11(12-2)13-3/h4-8H,1H3
InChIKeyRSFQDCYOLGWMTO-UHFFFAOYSA-N
XLogP3.13
TPSA8.72 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 53.13
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-[2-(4-chlorophenyl)-1-isocyanoethenyl]sulfonyl-4-methylbenzene
CID 88773968
1-(2,2-difluoroethenyl)-4-methylbenzene
CID 6424286
(Z)-2-isocyano-3-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)-N-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]anilino]phenyl]prop-2-enoic acid
CID 58660323
2-[4-[1-isocyano-2-(4-methylphenyl)ethenyl]phenyl]-3-(4-methylphenyl)prop-2-enenitrile
CID 74007189
2-(4-methylphenyl)-1-phosphanylethenol
CID 142187482
(Z)-2-(isocyanomethyl)-3-(4-methylphenyl)prop-2-enenitrile
CID 102035587
trimethyl-[2-(4-methylphenyl)-1-trimethylsilylethenyl]silane
CID 14784450
1-(2-iodo-2-methylsulfanylethenyl)-4-methylbenzene
CID 175344045
(E)-1-deuterio-2-methyl-3-(4-methylphenyl)prop-2-en-1-one
CID 167622217
[(E)-1-(4-methylphenyl)-3-phosphanylprop-1-en-2-yl]phosphane
CID 173489734
N-[(Z)-2-[4-[(E)-2-formamido-2-(4-methylphenyl)sulfonylethenyl]phenyl]-1-(4-methylphenyl)sulfonylethenyl]formamide
CID 6265496
2-fluoro-3-(4-methylphenyl)prop-2-enoic acid
CID 54302276

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-diisocyanoethenyl)-4-methylbenzene?
The IUPAC name of 1-(2,2-diisocyanoethenyl)-4-methylbenzene (CID 58090174) is 1-(2,2-diisocyanoethenyl)-4-methylbenzene.
What is the SMILES notation for 1-(2,2-diisocyanoethenyl)-4-methylbenzene?
The canonical SMILES for 1-(2,2-diisocyanoethenyl)-4-methylbenzene is [C-]#[N+]C(=Cc1ccc(C)cc1)[N+]#[C-].
What is the InChIKey of 1-(2,2-diisocyanoethenyl)-4-methylbenzene?
The InChIKey is RSFQDCYOLGWMTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2/c1-9-4-6-10(7-5-9)8-11(12-2)13-3/h4-8H,1H3.
What are the key properties of 1-(2,2-diisocyanoethenyl)-4-methylbenzene?
1-(2,2-diisocyanoethenyl)-4-methylbenzene has a molecular weight of 168.20 g/mol, XLogP of 3.13, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-diisocyanoethenyl)-4-methylbenzene is sourced from PubChem (CID 58090174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).