methyl 4-methyl-2-nitropent-2-enoate

C7H11NO4 — CID 85157100

IUPACmethyl 4-methyl-2-nitropent-2-enoate
SMILESCOC(=O)C(=CC(C)C)[N+](=O)[O-]
InChIInChI=1S/C7H11NO4/c1-5(2)4-6(8(10)11)7(9)12-3/h4-5H,1-3H3
InChIKeyQPVVQJINKOWIFY-UHFFFAOYSA-N
MW173.17 g/mol
LogP0.98
Rot. Bonds3

About methyl 4-methyl-2-nitropent-2-enoate

methyl 4-methyl-2-nitropent-2-enoate (PubChem CID 85157100) has the molecular formula C7H11NO4 and a molecular weight of 173.17 g/mol. Its IUPAC name is methyl 4-methyl-2-nitropent-2-enoate.

Molecular Properties

Compound Namemethyl 4-methyl-2-nitropent-2-enoate
PubChem CID85157100
Molecular FormulaC7H11NO4
Molecular Weight173.17 g/mol
Exact Mass173.07
IUPAC Namemethyl 4-methyl-2-nitropent-2-enoate
SMILESCOC(=O)C(=CC(C)C)[N+](=O)[O-]
InChIInChI=1S/C7H11NO4/c1-5(2)4-6(8(10)11)7(9)12-3/h4-5H,1-3H3
InChIKeyQPVVQJINKOWIFY-UHFFFAOYSA-N
XLogP0.98
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.17
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 4-methyl-2-nitropent-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2E,6E)-7-nitroocta-2,6-dienoate
CID 11127267
ethyl (Z)-4-methyl-3-nitropent-2-enoate
CID 12436527
Methyl alpha-nitrocrotonate
CID 12572507
methyl (Z)-4-methyl-2-nitropent-2-enoate
CID 12119933
Methyl a-nitrocrotonate
CID 23262612
Ethyl 2-nitro-3-methylpent-2-enoate
CID 86028929
Ethyl 2-nitro-4-methylhept-2-enoate
CID 129812172
Ethoxycarbonyl(acetyl)nitroethene
CID 138454359
ethyl (E)-4-methyl-3-nitropent-2-enoate
CID 12436528
ethyl (Z)-2-nitrobut-2-enoate
CID 13410362
Methyl 2-nitrobut-2-enoate
CID 74038157
Ethyl 2-nitrooct-2-enoate
CID 87260601

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-2-nitropent-2-enoate?
The IUPAC name of methyl 4-methyl-2-nitropent-2-enoate (CID 85157100) is methyl 4-methyl-2-nitropent-2-enoate.
What is the SMILES notation for methyl 4-methyl-2-nitropent-2-enoate?
The canonical SMILES for methyl 4-methyl-2-nitropent-2-enoate is COC(=O)C(=CC(C)C)[N+](=O)[O-].
What is the InChIKey of methyl 4-methyl-2-nitropent-2-enoate?
The InChIKey is QPVVQJINKOWIFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO4/c1-5(2)4-6(8(10)11)7(9)12-3/h4-5H,1-3H3.
What are the key properties of methyl 4-methyl-2-nitropent-2-enoate?
methyl 4-methyl-2-nitropent-2-enoate has a molecular weight of 173.17 g/mol, XLogP of 0.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-2-nitropent-2-enoate is sourced from PubChem (CID 85157100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).