1-isocyano-4-methoxy-2-methylbenzene

C9H9NO — CID 55253039

IUPAC1-isocyano-4-methoxy-2-methylbenzene
SMILES[C-]#[N+]c1ccc(OC)cc1C
InChIInChI=1S/C9H9NO/c1-7-6-8(11-3)4-5-9(7)10-2/h4-6H,1,3H3
InChIKeyZZQRRPGBKQIJDG-UHFFFAOYSA-N
MW147.18 g/mol
LogP2.55
Rot. Bonds1

About 1-isocyano-4-methoxy-2-methylbenzene

1-isocyano-4-methoxy-2-methylbenzene (PubChem CID 55253039) has the molecular formula C9H9NO and a molecular weight of 147.18 g/mol. Its IUPAC name is 1-isocyano-4-methoxy-2-methylbenzene.

Molecular Properties

Compound Name1-isocyano-4-methoxy-2-methylbenzene
PubChem CID55253039
Molecular FormulaC9H9NO
Molecular Weight147.18 g/mol
Exact Mass147.07
IUPAC Name1-isocyano-4-methoxy-2-methylbenzene
SMILES[C-]#[N+]c1ccc(OC)cc1C
InChIInChI=1S/C9H9NO/c1-7-6-8(11-3)4-5-9(7)10-2/h4-6H,1,3H3
InChIKeyZZQRRPGBKQIJDG-UHFFFAOYSA-N
XLogP2.55
TPSA13.59 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.18
LogP ≤ 52.55
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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Frequently Asked Questions

What is the IUPAC name of 1-isocyano-4-methoxy-2-methylbenzene?
The IUPAC name of 1-isocyano-4-methoxy-2-methylbenzene (CID 55253039) is 1-isocyano-4-methoxy-2-methylbenzene.
What is the SMILES notation for 1-isocyano-4-methoxy-2-methylbenzene?
The canonical SMILES for 1-isocyano-4-methoxy-2-methylbenzene is [C-]#[N+]c1ccc(OC)cc1C.
What is the InChIKey of 1-isocyano-4-methoxy-2-methylbenzene?
The InChIKey is ZZQRRPGBKQIJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO/c1-7-6-8(11-3)4-5-9(7)10-2/h4-6H,1,3H3.
What are the key properties of 1-isocyano-4-methoxy-2-methylbenzene?
1-isocyano-4-methoxy-2-methylbenzene has a molecular weight of 147.18 g/mol, XLogP of 2.55, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyano-4-methoxy-2-methylbenzene is sourced from PubChem (CID 55253039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).