4-isocyano-2-methoxy-1-methylbenzene

C9H9NO — CID 58757440

IUPAC4-isocyano-2-methoxy-1-methylbenzene
SMILES[C-]#[N+]c1ccc(C)c(OC)c1
InChIInChI=1S/C9H9NO/c1-7-4-5-8(10-2)6-9(7)11-3/h4-6H,1,3H3
InChIKeyFVFNXRKXBKTAGF-UHFFFAOYSA-N
MW147.18 g/mol
LogP2.55
Rot. Bonds1

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

4-isocyano-2-methoxy-1-methylbenzene (PubChem CID 58757440) has the molecular formula C9H9NO and a molecular weight of 147.18 g/mol. Its IUPAC name is 4-isocyano-2-methoxy-1-methylbenzene.

Molecular Properties

Compound Name4-isocyano-2-methoxy-1-methylbenzene
PubChem CID58757440
Molecular FormulaC9H9NO
Molecular Weight147.18 g/mol
Exact Mass147.07
IUPAC Name4-isocyano-2-methoxy-1-methylbenzene
SMILES[C-]#[N+]c1ccc(C)c(OC)c1
InChIInChI=1S/C9H9NO/c1-7-4-5-8(10-2)6-9(7)11-3/h4-6H,1,3H3
InChIKeyFVFNXRKXBKTAGF-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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Related Compounds

1-fluoro-4-isocyano-2-methoxybenzene
CID 123183250
4-(4-isocyanophenyl)-1,2-dimethylbenzene
CID 146830010
4-isocyano-1-methoxy-2-nitrobenzene
CID 55275345
(3-methoxy-4-methylphenyl)azanium
CID 148795563
tert-butyl N-[2-(4-isocyano-2-methoxyanilino)ethyl]carbamate
CID 171735335
1-isocyano-4,5-dimethoxy-2-methylbenzene
CID 58999561
4-chloro-2-methoxy-1-methylbenzene;ethane
CID 143462337
ethane;methane;3-methoxy-4-methylaniline
CID 144516222
1,4-dimethoxy-2,5-dimethylbenzene;dihydrochloride
CID 172845974
1-isocyano-4-(2-methoxyphenyl)benzene
CID 59733289
2-methoxy-4-(methoxymethyl)-1-methylbenzene
CID 91136887
(3-methoxy-4-methylphenyl)-oxoazanium
CID 143003126

Frequently Asked Questions

What is the IUPAC name of 4-isocyano-2-methoxy-1-methylbenzene?
The IUPAC name of 4-isocyano-2-methoxy-1-methylbenzene (CID 58757440) is 4-isocyano-2-methoxy-1-methylbenzene.
What is the SMILES notation for 4-isocyano-2-methoxy-1-methylbenzene?
The canonical SMILES for 4-isocyano-2-methoxy-1-methylbenzene is [C-]#[N+]c1ccc(C)c(OC)c1.
What is the InChIKey of 4-isocyano-2-methoxy-1-methylbenzene?
The InChIKey is FVFNXRKXBKTAGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO/c1-7-4-5-8(10-2)6-9(7)11-3/h4-6H,1,3H3.
What are the key properties of 4-isocyano-2-methoxy-1-methylbenzene?
4-isocyano-2-methoxy-1-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 4-isocyano-2-methoxy-1-methylbenzene is sourced from PubChem (CID 58757440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).