1-isocyano-4,5-dimethoxy-2-methylbenzene

C10H11NO2 — CID 58999561

IUPAC1-isocyano-4,5-dimethoxy-2-methylbenzene
SMILES[C-]#[N+]c1cc(OC)c(OC)cc1C
InChIInChI=1S/C10H11NO2/c1-7-5-9(12-3)10(13-4)6-8(7)11-2/h5-6H,1,3-4H3
InChIKeyWFCRKNRISWBEON-UHFFFAOYSA-N
MW177.20 g/mol
LogP2.56
Rot. Bonds2

About 1-isocyano-4,5-dimethoxy-2-methylbenzene

1-isocyano-4,5-dimethoxy-2-methylbenzene (PubChem CID 58999561) has the molecular formula C10H11NO2 and a molecular weight of 177.20 g/mol. Its IUPAC name is 1-isocyano-4,5-dimethoxy-2-methylbenzene.

Molecular Properties

Compound Name1-isocyano-4,5-dimethoxy-2-methylbenzene
PubChem CID58999561
Molecular FormulaC10H11NO2
Molecular Weight177.20 g/mol
Exact Mass177.08
IUPAC Name1-isocyano-4,5-dimethoxy-2-methylbenzene
SMILES[C-]#[N+]c1cc(OC)c(OC)cc1C
InChIInChI=1S/C10H11NO2/c1-7-5-9(12-3)10(13-4)6-8(7)11-2/h5-6H,1,3-4H3
InChIKeyWFCRKNRISWBEON-UHFFFAOYSA-N
XLogP2.56
TPSA22.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.20
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-isocyano-2,4,5-trimethylbenzene
CID 161386679
1-fluoro-5-isocyano-4-methoxy-2-methylbenzene
CID 20785387
4,5-dimethoxy-2-methylbenzenethiol
CID 43626828
1,4-dimethoxy-2,5-dimethylbenzene;dihydrochloride
CID 172845974
4-isocyano-2,5-dimethoxybenzonitrile
CID 59538836
4-isocyano-2-methoxy-1-methylbenzene
CID 58757440
ethane;1-methoxy-2,4,5-trimethylbenzene
CID 143418687
5-bromo-4-methoxy-2-methylbenzenediazonium
CID 87141398
2-(2-methoxy-4,5-dimethylphenoxy)ethanamine
CID 82491313
1-isocyano-4-methoxy-5-methyl-2-(4-propan-2-ylphenyl)benzene
CID 158416176
1-bromo-2-chloro-5-isocyano-4-methylbenzene
CID 167421152
6-methoxy-3,4-dimethylbenzene-1,2-diamine
CID 151295831

Frequently Asked Questions

What is the IUPAC name of 1-isocyano-4,5-dimethoxy-2-methylbenzene?
The IUPAC name of 1-isocyano-4,5-dimethoxy-2-methylbenzene (CID 58999561) is 1-isocyano-4,5-dimethoxy-2-methylbenzene.
What is the SMILES notation for 1-isocyano-4,5-dimethoxy-2-methylbenzene?
The canonical SMILES for 1-isocyano-4,5-dimethoxy-2-methylbenzene is [C-]#[N+]c1cc(OC)c(OC)cc1C.
What is the InChIKey of 1-isocyano-4,5-dimethoxy-2-methylbenzene?
The InChIKey is WFCRKNRISWBEON-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO2/c1-7-5-9(12-3)10(13-4)6-8(7)11-2/h5-6H,1,3-4H3.
What are the key properties of 1-isocyano-4,5-dimethoxy-2-methylbenzene?
1-isocyano-4,5-dimethoxy-2-methylbenzene has a molecular weight of 177.20 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyano-4,5-dimethoxy-2-methylbenzene is sourced from PubChem (CID 58999561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).