methyl 3-[(1R)-1-nitrocyclohex-2-en-1-yl]propanoate

C10H15NO4 — CID 101440465

IUPACmethyl 3-[(1R)-1-nitrocyclohex-2-en-1-yl]propanoate
SMILESCOC(=O)CC[C@@]1([N+](=O)[O-])C=CCCC1
InChIInChI=1S/C10H15NO4/c1-15-9(12)5-8-10(11(13)14)6-3-2-4-7-10/h3,6H,2,4-5,7-8H2,1H3/t10-/m1/s1
InChIKeyCQMPJWWUUXLBLC-SNVBAGLBSA-N
MW213.23 g/mol
LogP1.70
Rot. Bonds4

About methyl 3-[(1R)-1-nitrocyclohex-2-en-1-yl]propanoate

methyl 3-[(1R)-1-nitrocyclohex-2-en-1-yl]propanoate (PubChem CID 101440465) has the molecular formula C10H15NO4 and a molecular weight of 213.23 g/mol. Its IUPAC name is methyl 3-[(1R)-1-nitrocyclohex-2-en-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(1R)-1-nitrocyclohex-2-en-1-yl]propanoate
PubChem CID101440465
Molecular FormulaC10H15NO4
Molecular Weight213.23 g/mol
Exact Mass213.10
IUPAC Namemethyl 3-[(1R)-1-nitrocyclohex-2-en-1-yl]propanoate
SMILESCOC(=O)CC[C@@]1([N+](=O)[O-])C=CCCC1
InChIInChI=1S/C10H15NO4/c1-15-9(12)5-8-10(11(13)14)6-3-2-4-7-10/h3,6H,2,4-5,7-8H2,1H3/t10-/m1/s1
InChIKeyCQMPJWWUUXLBLC-SNVBAGLBSA-N
XLogP1.70
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.23
LogP ≤ 51.70
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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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1R)-1-nitrocyclohex-2-en-1-yl]propanoate?
The IUPAC name of methyl 3-[(1R)-1-nitrocyclohex-2-en-1-yl]propanoate (CID 101440465) is methyl 3-[(1R)-1-nitrocyclohex-2-en-1-yl]propanoate.
What is the SMILES notation for methyl 3-[(1R)-1-nitrocyclohex-2-en-1-yl]propanoate?
The canonical SMILES for methyl 3-[(1R)-1-nitrocyclohex-2-en-1-yl]propanoate is COC(=O)CC[C@@]1([N+](=O)[O-])C=CCCC1.
What is the InChIKey of methyl 3-[(1R)-1-nitrocyclohex-2-en-1-yl]propanoate?
The InChIKey is CQMPJWWUUXLBLC-SNVBAGLBSA-N. The full InChI is InChI=1S/C10H15NO4/c1-15-9(12)5-8-10(11(13)14)6-3-2-4-7-10/h3,6H,2,4-5,7-8H2,1H3/t10-/m1/s1.
What are the key properties of methyl 3-[(1R)-1-nitrocyclohex-2-en-1-yl]propanoate?
methyl 3-[(1R)-1-nitrocyclohex-2-en-1-yl]propanoate has a molecular weight of 213.23 g/mol, XLogP of 1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1R)-1-nitrocyclohex-2-en-1-yl]propanoate is sourced from PubChem (CID 101440465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).