sodium;3,4-dimethyl-N-phenylcyclohex-3-ene-1-carboxamide;hydroxymethanone

C16H20NNaO3 — CID 23690649

IUPACsodium;3,4-dimethyl-N-phenylcyclohex-3-ene-1-carboxamide;hydroxymethanone
SMILESCC1=C(C)CC(C(=O)Nc2ccccc2)CC1.O=[C-]O.[Na+]
InChIInChI=1S/C15H19NO.CHO2.Na/c1-11-8-9-13(10-12(11)2)15(17)16-14-6-4-3-5-7-14;2-1-3;/h3-7,13H,8-10H2,1-2H3,(H,16,17);(H,2,3);/q;-1;+1
InChIKeyAXSVSZFFLLPCGQ-UHFFFAOYSA-N
MW297.33 g/mol
LogP0.38
Rot. Bonds2

About sodium;3,4-dimethyl-N-phenylcyclohex-3-ene-1-carboxamide;hydroxymethanone

sodium;3,4-dimethyl-N-phenylcyclohex-3-ene-1-carboxamide;hydroxymethanone (PubChem CID 23690649) has the molecular formula C16H20NNaO3 and a molecular weight of 297.33 g/mol. Its IUPAC name is sodium;3,4-dimethyl-N-phenylcyclohex-3-ene-1-carboxamide;hydroxymethanone.

Molecular Properties

Compound Namesodium;3,4-dimethyl-N-phenylcyclohex-3-ene-1-carboxamide;hydroxymethanone
PubChem CID23690649
Molecular FormulaC16H20NNaO3
Molecular Weight297.33 g/mol
Exact Mass297.13
IUPAC Namesodium;3,4-dimethyl-N-phenylcyclohex-3-ene-1-carboxamide;hydroxymethanone
SMILESCC1=C(C)CC(C(=O)Nc2ccccc2)CC1.O=[C-]O.[Na+]
InChIInChI=1S/C15H19NO.CHO2.Na/c1-11-8-9-13(10-12(11)2)15(17)16-14-6-4-3-5-7-14;2-1-3;/h3-7,13H,8-10H2,1-2H3,(H,16,17);(H,2,3);/q;-1;+1
InChIKeyAXSVSZFFLLPCGQ-UHFFFAOYSA-N
XLogP0.38
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium;3,4-dimethyl-N-phenylcyclohex-3-ene-1-carboxamide;hydroxymethanone?
The IUPAC name of sodium;3,4-dimethyl-N-phenylcyclohex-3-ene-1-carboxamide;hydroxymethanone (CID 23690649) is sodium;3,4-dimethyl-N-phenylcyclohex-3-ene-1-carboxamide;hydroxymethanone.
What is the SMILES notation for sodium;3,4-dimethyl-N-phenylcyclohex-3-ene-1-carboxamide;hydroxymethanone?
The canonical SMILES for sodium;3,4-dimethyl-N-phenylcyclohex-3-ene-1-carboxamide;hydroxymethanone is CC1=C(C)CC(C(=O)Nc2ccccc2)CC1.O=[C-]O.[Na+].
What is the InChIKey of sodium;3,4-dimethyl-N-phenylcyclohex-3-ene-1-carboxamide;hydroxymethanone?
The InChIKey is AXSVSZFFLLPCGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO.CHO2.Na/c1-11-8-9-13(10-12(11)2)15(17)16-14-6-4-3-5-7-14;2-1-3;/h3-7,13H,8-10H2,1-2H3,(H,16,17);(H,2,3);/q;-1;+1.
What are the key properties of sodium;3,4-dimethyl-N-phenylcyclohex-3-ene-1-carboxamide;hydroxymethanone?
sodium;3,4-dimethyl-N-phenylcyclohex-3-ene-1-carboxamide;hydroxymethanone has a molecular weight of 297.33 g/mol, XLogP of 0.38, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;3,4-dimethyl-N-phenylcyclohex-3-ene-1-carboxamide;hydroxymethanone is sourced from PubChem (CID 23690649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).