1-(1-isocyano-2-methylcyclopropyl)-2-methoxybenzene

C12H13NO — CID 84770409

IUPAC1-(1-isocyano-2-methylcyclopropyl)-2-methoxybenzene
SMILES[C-]#[N+]C1(c2ccccc2OC)CC1C
InChIInChI=1S/C12H13NO/c1-9-8-12(9,13-2)10-6-4-5-7-11(10)14-3/h4-7,9H,8H2,1,3H3
InChIKeyNYZQJHSSXLADRS-UHFFFAOYSA-N
MW187.24 g/mol
LogP2.85
Rot. Bonds2

About 1-(1-isocyano-2-methylcyclopropyl)-2-methoxybenzene

1-(1-isocyano-2-methylcyclopropyl)-2-methoxybenzene (PubChem CID 84770409) has the molecular formula C12H13NO and a molecular weight of 187.24 g/mol. Its IUPAC name is 1-(1-isocyano-2-methylcyclopropyl)-2-methoxybenzene.

Molecular Properties

Compound Name1-(1-isocyano-2-methylcyclopropyl)-2-methoxybenzene
PubChem CID84770409
Molecular FormulaC12H13NO
Molecular Weight187.24 g/mol
Exact Mass187.10
IUPAC Name1-(1-isocyano-2-methylcyclopropyl)-2-methoxybenzene
SMILES[C-]#[N+]C1(c2ccccc2OC)CC1C
InChIInChI=1S/C12H13NO/c1-9-8-12(9,13-2)10-6-4-5-7-11(10)14-3/h4-7,9H,8H2,1,3H3
InChIKeyNYZQJHSSXLADRS-UHFFFAOYSA-N
XLogP2.85
TPSA13.59 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 52.85
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-(1-isocyano-2-methylcyclopropyl)-2-methoxybenzene?
The IUPAC name of 1-(1-isocyano-2-methylcyclopropyl)-2-methoxybenzene (CID 84770409) is 1-(1-isocyano-2-methylcyclopropyl)-2-methoxybenzene.
What is the SMILES notation for 1-(1-isocyano-2-methylcyclopropyl)-2-methoxybenzene?
The canonical SMILES for 1-(1-isocyano-2-methylcyclopropyl)-2-methoxybenzene is [C-]#[N+]C1(c2ccccc2OC)CC1C.
What is the InChIKey of 1-(1-isocyano-2-methylcyclopropyl)-2-methoxybenzene?
The InChIKey is NYZQJHSSXLADRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO/c1-9-8-12(9,13-2)10-6-4-5-7-11(10)14-3/h4-7,9H,8H2,1,3H3.
What are the key properties of 1-(1-isocyano-2-methylcyclopropyl)-2-methoxybenzene?
1-(1-isocyano-2-methylcyclopropyl)-2-methoxybenzene has a molecular weight of 187.24 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-isocyano-2-methylcyclopropyl)-2-methoxybenzene is sourced from PubChem (CID 84770409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).