(1-isocyano-2-methylcyclopropyl)cyclobutane

C9H13N — CID 84762443

IUPAC(1-isocyano-2-methylcyclopropyl)cyclobutane
SMILES[C-]#[N+]C1(C2CCC2)CC1C
InChIInChI=1S/C9H13N/c1-7-6-9(7,10-2)8-4-3-5-8/h7-8H,3-6H2,1H3
InChIKeyHLNREHGMEFACFH-UHFFFAOYSA-N
MW135.21 g/mol
LogP2.48
Rot. Bonds1

About (1-isocyano-2-methylcyclopropyl)cyclobutane

(1-isocyano-2-methylcyclopropyl)cyclobutane (PubChem CID 84762443) has the molecular formula C9H13N and a molecular weight of 135.21 g/mol. Its IUPAC name is (1-isocyano-2-methylcyclopropyl)cyclobutane.

Molecular Properties

Compound Name(1-isocyano-2-methylcyclopropyl)cyclobutane
PubChem CID84762443
Molecular FormulaC9H13N
Molecular Weight135.21 g/mol
Exact Mass135.10
IUPAC Name(1-isocyano-2-methylcyclopropyl)cyclobutane
SMILES[C-]#[N+]C1(C2CCC2)CC1C
InChIInChI=1S/C9H13N/c1-7-6-9(7,10-2)8-4-3-5-8/h7-8H,3-6H2,1H3
InChIKeyHLNREHGMEFACFH-UHFFFAOYSA-N
XLogP2.48
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.21
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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-2-methylcyclopropyl)cyclobutane?
The IUPAC name of (1-isocyano-2-methylcyclopropyl)cyclobutane (CID 84762443) is (1-isocyano-2-methylcyclopropyl)cyclobutane.
What is the SMILES notation for (1-isocyano-2-methylcyclopropyl)cyclobutane?
The canonical SMILES for (1-isocyano-2-methylcyclopropyl)cyclobutane is [C-]#[N+]C1(C2CCC2)CC1C.
What is the InChIKey of (1-isocyano-2-methylcyclopropyl)cyclobutane?
The InChIKey is HLNREHGMEFACFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N/c1-7-6-9(7,10-2)8-4-3-5-8/h7-8H,3-6H2,1H3.
What are the key properties of (1-isocyano-2-methylcyclopropyl)cyclobutane?
(1-isocyano-2-methylcyclopropyl)cyclobutane has a molecular weight of 135.21 g/mol, XLogP of 2.48, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1-isocyano-2-methylcyclopropyl)cyclobutane is sourced from PubChem (CID 84762443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).