(1R,6S)-6-formyl-N-methylcyclohex-3-ene-1-carboxamide

C9H13NO2 — CID 143016552

IUPAC(1R,6S)-6-formyl-N-methylcyclohex-3-ene-1-carboxamide
SMILESCNC(=O)[C@@H]1CC=CC[C@@H]1C=O
InChIInChI=1S/C9H13NO2/c1-10-9(12)8-5-3-2-4-7(8)6-11/h2-3,6-8H,4-5H2,1H3,(H,10,12)/t7-,8-/m1/s1
InChIKeyUJHIUXUCEBOZDW-HTQZYQBOSA-N
MW167.21 g/mol
LogP0.51
Rot. Bonds2

About (1R,6S)-6-formyl-N-methylcyclohex-3-ene-1-carboxamide

(1R,6S)-6-formyl-N-methylcyclohex-3-ene-1-carboxamide (PubChem CID 143016552) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is (1R,6S)-6-formyl-N-methylcyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound Name(1R,6S)-6-formyl-N-methylcyclohex-3-ene-1-carboxamide
PubChem CID143016552
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name(1R,6S)-6-formyl-N-methylcyclohex-3-ene-1-carboxamide
SMILESCNC(=O)[C@@H]1CC=CC[C@@H]1C=O
InChIInChI=1S/C9H13NO2/c1-10-9(12)8-5-3-2-4-7(8)6-11/h2-3,6-8H,4-5H2,1H3,(H,10,12)/t7-,8-/m1/s1
InChIKeyUJHIUXUCEBOZDW-HTQZYQBOSA-N
XLogP0.51
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,6S)-6-formyl-N-methylcyclohex-3-ene-1-carboxamide?
The IUPAC name of (1R,6S)-6-formyl-N-methylcyclohex-3-ene-1-carboxamide (CID 143016552) is (1R,6S)-6-formyl-N-methylcyclohex-3-ene-1-carboxamide.
What is the SMILES notation for (1R,6S)-6-formyl-N-methylcyclohex-3-ene-1-carboxamide?
The canonical SMILES for (1R,6S)-6-formyl-N-methylcyclohex-3-ene-1-carboxamide is CNC(=O)[C@@H]1CC=CC[C@@H]1C=O.
What is the InChIKey of (1R,6S)-6-formyl-N-methylcyclohex-3-ene-1-carboxamide?
The InChIKey is UJHIUXUCEBOZDW-HTQZYQBOSA-N. The full InChI is InChI=1S/C9H13NO2/c1-10-9(12)8-5-3-2-4-7(8)6-11/h2-3,6-8H,4-5H2,1H3,(H,10,12)/t7-,8-/m1/s1.
What are the key properties of (1R,6S)-6-formyl-N-methylcyclohex-3-ene-1-carboxamide?
(1R,6S)-6-formyl-N-methylcyclohex-3-ene-1-carboxamide has a molecular weight of 167.21 g/mol, XLogP of 0.51, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-6-formyl-N-methylcyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 143016552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).