1-cyclopenta-1,2,4-trien-1-yl-N-[(2S)-1-methoxypropan-2-yl]methanimine

C10H13NO — CID 177384615

IUPAC1-cyclopenta-1,2,4-trien-1-yl-N-[(2S)-1-methoxypropan-2-yl]methanimine
SMILESCOC[C@H](C)/N=C/C1=C=CC=C1
InChIInChI=1S/C10H13NO/c1-9(8-12-2)11-7-10-5-3-4-6-10/h3-5,7,9H,8H2,1-2H3/b11-7+/t9-/m0/s1
InChIKeyMERRGDDMSGJQET-FKVCUQLRSA-N
MW163.22 g/mol
LogP1.74
Rot. Bonds4

About 1-cyclopenta-1,2,4-trien-1-yl-N-[(2S)-1-methoxypropan-2-yl]methanimine

1-cyclopenta-1,2,4-trien-1-yl-N-[(2S)-1-methoxypropan-2-yl]methanimine (PubChem CID 177384615) has the molecular formula C10H13NO and a molecular weight of 163.22 g/mol. Its IUPAC name is 1-cyclopenta-1,2,4-trien-1-yl-N-[(2S)-1-methoxypropan-2-yl]methanimine.

Molecular Properties

Compound Name1-cyclopenta-1,2,4-trien-1-yl-N-[(2S)-1-methoxypropan-2-yl]methanimine
PubChem CID177384615
Molecular FormulaC10H13NO
Molecular Weight163.22 g/mol
Exact Mass163.10
IUPAC Name1-cyclopenta-1,2,4-trien-1-yl-N-[(2S)-1-methoxypropan-2-yl]methanimine
SMILESCOC[C@H](C)/N=C/C1=C=CC=C1
InChIInChI=1S/C10H13NO/c1-9(8-12-2)11-7-10-5-3-4-6-10/h3-5,7,9H,8H2,1-2H3/b11-7+/t9-/m0/s1
InChIKeyMERRGDDMSGJQET-FKVCUQLRSA-N
XLogP1.74
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-cyclopenta-1,2,4-trien-1-yl-N-[(2S)-1-methoxypropan-2-yl]methanimine?
The IUPAC name of 1-cyclopenta-1,2,4-trien-1-yl-N-[(2S)-1-methoxypropan-2-yl]methanimine (CID 177384615) is 1-cyclopenta-1,2,4-trien-1-yl-N-[(2S)-1-methoxypropan-2-yl]methanimine.
What is the SMILES notation for 1-cyclopenta-1,2,4-trien-1-yl-N-[(2S)-1-methoxypropan-2-yl]methanimine?
The canonical SMILES for 1-cyclopenta-1,2,4-trien-1-yl-N-[(2S)-1-methoxypropan-2-yl]methanimine is COC[C@H](C)/N=C/C1=C=CC=C1.
What is the InChIKey of 1-cyclopenta-1,2,4-trien-1-yl-N-[(2S)-1-methoxypropan-2-yl]methanimine?
The InChIKey is MERRGDDMSGJQET-FKVCUQLRSA-N. The full InChI is InChI=1S/C10H13NO/c1-9(8-12-2)11-7-10-5-3-4-6-10/h3-5,7,9H,8H2,1-2H3/b11-7+/t9-/m0/s1.
What are the key properties of 1-cyclopenta-1,2,4-trien-1-yl-N-[(2S)-1-methoxypropan-2-yl]methanimine?
1-cyclopenta-1,2,4-trien-1-yl-N-[(2S)-1-methoxypropan-2-yl]methanimine has a molecular weight of 163.22 g/mol, XLogP of 1.74, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopenta-1,2,4-trien-1-yl-N-[(2S)-1-methoxypropan-2-yl]methanimine is sourced from PubChem (CID 177384615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).