1-isocyano-2-methoxybenzene

C8H7NO — CID 583673

IUPAC1-isocyano-2-methoxybenzene
SMILES[C-]#[N+]c1ccccc1OC
InChIInChI=1S/C8H7NO/c1-9-7-5-3-4-6-8(7)10-2/h3-6H,2H3
InChIKeyCKDZYTQQIUFJFI-UHFFFAOYSA-N
MW133.15 g/mol
LogP2.25
Rot. Bonds1

About 1-isocyano-2-methoxybenzene

1-isocyano-2-methoxybenzene (PubChem CID 583673) has the molecular formula C8H7NO and a molecular weight of 133.15 g/mol. Its IUPAC name is 1-isocyano-2-methoxybenzene.

Molecular Properties

Compound Name1-isocyano-2-methoxybenzene
PubChem CID583673
Molecular FormulaC8H7NO
Molecular Weight133.15 g/mol
Exact Mass133.05
IUPAC Name1-isocyano-2-methoxybenzene
SMILES[C-]#[N+]c1ccccc1OC
InChIInChI=1S/C8H7NO/c1-9-7-5-3-4-6-8(7)10-2/h3-6H,2H3
InChIKeyCKDZYTQQIUFJFI-UHFFFAOYSA-N
XLogP2.25
TPSA13.59 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.15
LogP ≤ 52.25
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-isocyano-3-methoxy-2-propan-2-ylbenzene
CID 156685675
2-methoxybenzenediazonium chloride
CID 10920957
azane;1,2-dimethoxybenzene
CID 174437926
1,2-dimethoxybenzene;dihydrochloride
CID 19834650
1-isocyano-4-(2-methoxyphenyl)benzene
CID 59733289
2-isocyano-1-methoxy-4-(trifluoromethyl)benzene
CID 66524021
1-chloro-2-isocyano-3-methoxybenzene
CID 23553774
1,2-dimethoxybenzene;molecular nitrogen;hydrochloride
CID 173306958
2-methoxybenzenethiol;sulfane
CID 141393821
tetrakis(2-methoxyphenyl)plumbane
CID 4691505
1-isocyano-2-(1-isocyanoethyl)benzene;bis(palladium)
CID 140607349
1,3-bis(2-methoxyphenyl)propane-1,3-dione
CID 15664665

Frequently Asked Questions

What is the IUPAC name of 1-isocyano-2-methoxybenzene?
The IUPAC name of 1-isocyano-2-methoxybenzene (CID 583673) is 1-isocyano-2-methoxybenzene.
What is the SMILES notation for 1-isocyano-2-methoxybenzene?
The canonical SMILES for 1-isocyano-2-methoxybenzene is [C-]#[N+]c1ccccc1OC.
What is the InChIKey of 1-isocyano-2-methoxybenzene?
The InChIKey is CKDZYTQQIUFJFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO/c1-9-7-5-3-4-6-8(7)10-2/h3-6H,2H3.
What are the key properties of 1-isocyano-2-methoxybenzene?
1-isocyano-2-methoxybenzene has a molecular weight of 133.15 g/mol, XLogP of 2.25, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyano-2-methoxybenzene is sourced from PubChem (CID 583673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).