methyl 2-(nitromethyl)pent-4-enoate

C7H11NO4 — CID 12936800

IUPACmethyl 2-(nitromethyl)pent-4-enoate
SMILESC=CCC(C[N+](=O)[O-])C(=O)OC
InChIInChI=1S/C7H11NO4/c1-3-4-6(5-8(10)11)7(9)12-2/h3,6H,1,4-5H2,2H3
InChIKeyFKRRUOZDVVQITR-UHFFFAOYSA-N
MW173.17 g/mol
LogP0.63
Rot. Bonds5

About methyl 2-(nitromethyl)pent-4-enoate

methyl 2-(nitromethyl)pent-4-enoate (PubChem CID 12936800) has the molecular formula C7H11NO4 and a molecular weight of 173.17 g/mol. Its IUPAC name is methyl 2-(nitromethyl)pent-4-enoate.

Molecular Properties

Compound Namemethyl 2-(nitromethyl)pent-4-enoate
PubChem CID12936800
Molecular FormulaC7H11NO4
Molecular Weight173.17 g/mol
Exact Mass173.07
IUPAC Namemethyl 2-(nitromethyl)pent-4-enoate
SMILESC=CCC(C[N+](=O)[O-])C(=O)OC
InChIInChI=1S/C7H11NO4/c1-3-4-6(5-8(10)11)7(9)12-2/h3,6H,1,4-5H2,2H3
InChIKeyFKRRUOZDVVQITR-UHFFFAOYSA-N
XLogP0.63
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.17
LogP ≤ 50.63
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 (2S)-2-nitropent-4-enoate
CID 88878128
methyl 2-(nitromethyl)nonanoate
CID 12032445
methyl 2-aminopent-4-enoate
CID 10877146
ethane;methyl (2S)-2-aminopent-4-enoate
CID 143525314
dimethyl (4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-prop-2-enylpentanedioate
CID 88989959
dimethyl 2-(cyclohexylmethyl)-4-prop-2-enylpentanedioate
CID 11098495
methyl (2R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoate
CID 100957165
methyl (2S,3S)-3-formyl-2-(nitromethyl)hexanoate
CID 101458731
nitro 2-(nitromethyl)butanoate
CID 91482682
1-O-methyl 5-O-prop-2-enyl 2-nitropentanedioate
CID 10857293
methyl 2-(2-oxoethyl)but-3-enoate
CID 123768529
butane;diethyl 2-prop-2-enylpropanedioate
CID 129080422

Frequently Asked Questions

What is the IUPAC name of methyl 2-(nitromethyl)pent-4-enoate?
The IUPAC name of methyl 2-(nitromethyl)pent-4-enoate (CID 12936800) is methyl 2-(nitromethyl)pent-4-enoate.
What is the SMILES notation for methyl 2-(nitromethyl)pent-4-enoate?
The canonical SMILES for methyl 2-(nitromethyl)pent-4-enoate is C=CCC(C[N+](=O)[O-])C(=O)OC.
What is the InChIKey of methyl 2-(nitromethyl)pent-4-enoate?
The InChIKey is FKRRUOZDVVQITR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO4/c1-3-4-6(5-8(10)11)7(9)12-2/h3,6H,1,4-5H2,2H3.
What are the key properties of methyl 2-(nitromethyl)pent-4-enoate?
methyl 2-(nitromethyl)pent-4-enoate has a molecular weight of 173.17 g/mol, XLogP of 0.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(nitromethyl)pent-4-enoate is sourced from PubChem (CID 12936800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).