prop-2-enyl 3,4-dimethyl-1-nitrocyclohex-3-ene-1-carboxylate

C12H17NO4 — CID 102173572

IUPACprop-2-enyl 3,4-dimethyl-1-nitrocyclohex-3-ene-1-carboxylate
SMILESC=CCOC(=O)C1([N+](=O)[O-])CCC(C)=C(C)C1
InChIInChI=1S/C12H17NO4/c1-4-7-17-11(14)12(13(15)16)6-5-9(2)10(3)8-12/h4H,1,5-8H2,2-3H3
InChIKeyCTPXBSYTPXFLNL-UHFFFAOYSA-N
MW239.27 g/mol
LogP2.25
Rot. Bonds4

About prop-2-enyl 3,4-dimethyl-1-nitrocyclohex-3-ene-1-carboxylate

prop-2-enyl 3,4-dimethyl-1-nitrocyclohex-3-ene-1-carboxylate (PubChem CID 102173572) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is prop-2-enyl 3,4-dimethyl-1-nitrocyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 3,4-dimethyl-1-nitrocyclohex-3-ene-1-carboxylate
PubChem CID102173572
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Nameprop-2-enyl 3,4-dimethyl-1-nitrocyclohex-3-ene-1-carboxylate
SMILESC=CCOC(=O)C1([N+](=O)[O-])CCC(C)=C(C)C1
InChIInChI=1S/C12H17NO4/c1-4-7-17-11(14)12(13(15)16)6-5-9(2)10(3)8-12/h4H,1,5-8H2,2-3H3
InChIKeyCTPXBSYTPXFLNL-UHFFFAOYSA-N
XLogP2.25
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Ethyl 3,4-dimethyl-1-nitrocyclohex-3-ene-1-carboxylate
CID 12031549
Ethyl 2-(2,7-dimethylocta-2,7-dienyl)-4,9-dimethyl-2-nitrodeca-4,9-dienoate
CID 163851829
Methyl 3,4-dimethyl-1-nitrocyclohex-3-ene-1-carboxylate
CID 53247729

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 3,4-dimethyl-1-nitrocyclohex-3-ene-1-carboxylate?
The IUPAC name of prop-2-enyl 3,4-dimethyl-1-nitrocyclohex-3-ene-1-carboxylate (CID 102173572) is prop-2-enyl 3,4-dimethyl-1-nitrocyclohex-3-ene-1-carboxylate.
What is the SMILES notation for prop-2-enyl 3,4-dimethyl-1-nitrocyclohex-3-ene-1-carboxylate?
The canonical SMILES for prop-2-enyl 3,4-dimethyl-1-nitrocyclohex-3-ene-1-carboxylate is C=CCOC(=O)C1([N+](=O)[O-])CCC(C)=C(C)C1.
What is the InChIKey of prop-2-enyl 3,4-dimethyl-1-nitrocyclohex-3-ene-1-carboxylate?
The InChIKey is CTPXBSYTPXFLNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-4-7-17-11(14)12(13(15)16)6-5-9(2)10(3)8-12/h4H,1,5-8H2,2-3H3.
What are the key properties of prop-2-enyl 3,4-dimethyl-1-nitrocyclohex-3-ene-1-carboxylate?
prop-2-enyl 3,4-dimethyl-1-nitrocyclohex-3-ene-1-carboxylate has a molecular weight of 239.27 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 3,4-dimethyl-1-nitrocyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 102173572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).