N-methyl-3,4-dihydro-2H-pentalen-1-imine

C9H11N — CID 58862028

IUPACN-methyl-3,4-dihydro-2H-pentalen-1-imine
SMILESC/N=C1\CCC2=C1C=CC2
InChIInChI=1S/C9H11N/c1-10-9-6-5-7-3-2-4-8(7)9/h2,4H,3,5-6H2,1H3/b10-9+
InChIKeyVDQXQELEANYHAD-MDZDMXLPSA-N
MW133.19 g/mol
LogP2.11
Rot. Bonds

About N-methyl-3,4-dihydro-2H-pentalen-1-imine

N-methyl-3,4-dihydro-2H-pentalen-1-imine (PubChem CID 58862028) has the molecular formula C9H11N and a molecular weight of 133.19 g/mol. Its IUPAC name is N-methyl-3,4-dihydro-2H-pentalen-1-imine.

Molecular Properties

Compound NameN-methyl-3,4-dihydro-2H-pentalen-1-imine
PubChem CID58862028
Molecular FormulaC9H11N
Molecular Weight133.19 g/mol
Exact Mass133.09
IUPAC NameN-methyl-3,4-dihydro-2H-pentalen-1-imine
SMILESC/N=C1\CCC2=C1C=CC2
InChIInChI=1S/C9H11N/c1-10-9-6-5-7-3-2-4-8(7)9/h2,4H,3,5-6H2,1H3/b10-9+
InChIKeyVDQXQELEANYHAD-MDZDMXLPSA-N
XLogP2.11
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.19
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-3,4-dihydro-2H-pentalen-1-imine?
The IUPAC name of N-methyl-3,4-dihydro-2H-pentalen-1-imine (CID 58862028) is N-methyl-3,4-dihydro-2H-pentalen-1-imine.
What is the SMILES notation for N-methyl-3,4-dihydro-2H-pentalen-1-imine?
The canonical SMILES for N-methyl-3,4-dihydro-2H-pentalen-1-imine is C/N=C1\CCC2=C1C=CC2.
What is the InChIKey of N-methyl-3,4-dihydro-2H-pentalen-1-imine?
The InChIKey is VDQXQELEANYHAD-MDZDMXLPSA-N. The full InChI is InChI=1S/C9H11N/c1-10-9-6-5-7-3-2-4-8(7)9/h2,4H,3,5-6H2,1H3/b10-9+.
What are the key properties of N-methyl-3,4-dihydro-2H-pentalen-1-imine?
N-methyl-3,4-dihydro-2H-pentalen-1-imine has a molecular weight of 133.19 g/mol, XLogP of 2.11, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3,4-dihydro-2H-pentalen-1-imine is sourced from PubChem (CID 58862028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).