methyl 3-(1-nitrocyclohex-2-en-1-yl)propanoate

C10H15NO4 — CID 11195229

IUPACmethyl 3-(1-nitrocyclohex-2-en-1-yl)propanoate
SMILESCOC(=O)CCC1([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
InChIKeyCQMPJWWUUXLBLC-UHFFFAOYSA-N
MW213.23 g/mol
LogP1.70
Rot. Bonds4

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

methyl 3-(1-nitrocyclohex-2-en-1-yl)propanoate (PubChem CID 11195229) has the molecular formula C10H15NO4 and a molecular weight of 213.23 g/mol. Its IUPAC name is methyl 3-(1-nitrocyclohex-2-en-1-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(1-nitrocyclohex-2-en-1-yl)propanoate
PubChem CID11195229
Molecular FormulaC10H15NO4
Molecular Weight213.23 g/mol
Exact Mass213.10
IUPAC Namemethyl 3-(1-nitrocyclohex-2-en-1-yl)propanoate
SMILESCOC(=O)CCC1([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
InChIKeyCQMPJWWUUXLBLC-UHFFFAOYSA-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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Related Compounds

Methyl 6-nitro-6-prop-2-enylnon-8-enoate
CID 10611031
Methyl 4-(cyclohexen-1-yl)-4-nitropentanoate
CID 13721655
Dimethyl 4-nitro-4-(3,3,5,5-tetramethylcyclohexen-1-yl)heptanedioate
CID 14872127
2-Cyclohexene-1-acetic acid, 2-nitro-, ethyl ester
CID 556324
4-nitro-4-[(4Z,7Z,10Z,13Z)-nonadeca-4,7,10,13-tetraenyl]heptanedioic acid
CID 11576296
4-[(4Z,7Z,10Z)-dodeca-4,7,10-trienyl]-4-nitroheptanedioic acid
CID 60027702
4-Dodeca-4,7,10-trienyl-4-nitroheptanedioic acid
CID 72625957
4-Nitro-4-nonadeca-4,7,10,13-tetraenylheptanedioic acid
CID 73016856
dimethyl 4-nitro-4-[(4Z,7Z,10Z,13Z)-nonadeca-4,7,10,13-tetraenyl]heptanedioate
CID 87972166
4-nitro-4-[(4Z)-nonadeca-4,7,10,13-tetraenyl]heptanedioic acid
CID 88083371
Dimethyl 4-nitro-4-nonadeca-4,7,10,13-tetraenylheptanedioate
CID 91548613
Methyl 4-(1-nitroethyl)cyclohex-3-ene-1-carboxylate
CID 138505199

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1-nitrocyclohex-2-en-1-yl)propanoate?
The IUPAC name of methyl 3-(1-nitrocyclohex-2-en-1-yl)propanoate (CID 11195229) is methyl 3-(1-nitrocyclohex-2-en-1-yl)propanoate.
What is the SMILES notation for methyl 3-(1-nitrocyclohex-2-en-1-yl)propanoate?
The canonical SMILES for methyl 3-(1-nitrocyclohex-2-en-1-yl)propanoate is COC(=O)CCC1([N+](=O)[O-])C=CCCC1.
What is the InChIKey of methyl 3-(1-nitrocyclohex-2-en-1-yl)propanoate?
The InChIKey is CQMPJWWUUXLBLC-UHFFFAOYSA-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.
What are the key properties of methyl 3-(1-nitrocyclohex-2-en-1-yl)propanoate?
methyl 3-(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-(1-nitrocyclohex-2-en-1-yl)propanoate is sourced from PubChem (CID 11195229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).