1-(isocyanomethyl)-4-methoxy-2-methylbenzene

C10H11NO — CID 83480247

IUPAC1-(isocyanomethyl)-4-methoxy-2-methylbenzene
SMILES[C-]#[N+]Cc1ccc(OC)cc1C
InChIInChI=1S/C10H11NO/c1-8-6-10(12-3)5-4-9(8)7-11-2/h4-6H,7H2,1,3H3
InChIKeyIYCWTGVGXWOUIH-UHFFFAOYSA-N
MW161.20 g/mol
LogP2.42
Rot. Bonds2

About 1-(isocyanomethyl)-4-methoxy-2-methylbenzene

1-(isocyanomethyl)-4-methoxy-2-methylbenzene (PubChem CID 83480247) has the molecular formula C10H11NO and a molecular weight of 161.20 g/mol. Its IUPAC name is 1-(isocyanomethyl)-4-methoxy-2-methylbenzene.

Molecular Properties

Compound Name1-(isocyanomethyl)-4-methoxy-2-methylbenzene
PubChem CID83480247
Molecular FormulaC10H11NO
Molecular Weight161.20 g/mol
Exact Mass161.08
IUPAC Name1-(isocyanomethyl)-4-methoxy-2-methylbenzene
SMILES[C-]#[N+]Cc1ccc(OC)cc1C
InChIInChI=1S/C10H11NO/c1-8-6-10(12-3)5-4-9(8)7-11-2/h4-6H,7H2,1,3H3
InChIKeyIYCWTGVGXWOUIH-UHFFFAOYSA-N
XLogP2.42
TPSA13.59 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.20
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

ethane;1-ethyl-4-methoxy-2-methylbenzene
CID 142129466
carbanide;1-ethyl-4-methoxy-2-methylbenzene;yttrium
CID 161093717
4-methoxy-1-[(4-methoxyphenyl)methyl]-2-methylbenzene
CID 15654338
O-[(4-methoxy-2-methylphenyl)methyl]hydroxylamine
CID 117276532
dichloro-[(4-methoxy-2-methylphenyl)methyl]phosphane
CID 88833819
1-(2-azidoethyl)-4-methoxy-2-methylbenzene
CID 151451429
(2R)-1-(4-methoxy-2-methylphenyl)propan-2-ol
CID 97009148
4-[(4-methoxy-2-methylphenyl)methyl]aniline
CID 90158561
1-(3-bromo-2-methylpropyl)-4-methoxy-2-methylbenzene
CID 65316290
1-(3-chloropentyl)-4-methoxy-2-methylbenzene
CID 65316392
3-(isocyanomethyl)-6-methoxy-2-methylpyridine
CID 58849692
4-chloro-1-(isocyanomethyl)-2-methoxybenzene
CID 83482535

Frequently Asked Questions

What is the IUPAC name of 1-(isocyanomethyl)-4-methoxy-2-methylbenzene?
The IUPAC name of 1-(isocyanomethyl)-4-methoxy-2-methylbenzene (CID 83480247) is 1-(isocyanomethyl)-4-methoxy-2-methylbenzene.
What is the SMILES notation for 1-(isocyanomethyl)-4-methoxy-2-methylbenzene?
The canonical SMILES for 1-(isocyanomethyl)-4-methoxy-2-methylbenzene is [C-]#[N+]Cc1ccc(OC)cc1C.
What is the InChIKey of 1-(isocyanomethyl)-4-methoxy-2-methylbenzene?
The InChIKey is IYCWTGVGXWOUIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO/c1-8-6-10(12-3)5-4-9(8)7-11-2/h4-6H,7H2,1,3H3.
What are the key properties of 1-(isocyanomethyl)-4-methoxy-2-methylbenzene?
1-(isocyanomethyl)-4-methoxy-2-methylbenzene has a molecular weight of 161.20 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(isocyanomethyl)-4-methoxy-2-methylbenzene is sourced from PubChem (CID 83480247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).