methyl (E)-2-nitrobut-2-enoate

C5H7NO4 — CID 23262612

IUPACmethyl (E)-2-nitrobut-2-enoate
SMILESC/C=C(\C(=O)OC)[N+](=O)[O-]
InChIInChI=1S/C5H7NO4/c1-3-4(6(8)9)5(7)10-2/h3H,1-2H3/b4-3+
InChIKeyHHWISPWQFATQMZ-ONEGZZNKSA-N
MW145.11 g/mol
LogP0.34
Rot. Bonds2

About methyl (E)-2-nitrobut-2-enoate

methyl (E)-2-nitrobut-2-enoate (PubChem CID 23262612) has the molecular formula C5H7NO4 and a molecular weight of 145.11 g/mol. Its IUPAC name is methyl (E)-2-nitrobut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-nitrobut-2-enoate
PubChem CID23262612
Molecular FormulaC5H7NO4
Molecular Weight145.11 g/mol
Exact Mass145.04
IUPAC Namemethyl (E)-2-nitrobut-2-enoate
SMILESC/C=C(\C(=O)OC)[N+](=O)[O-]
InChIInChI=1S/C5H7NO4/c1-3-4(6(8)9)5(7)10-2/h3H,1-2H3/b4-3+
InChIKeyHHWISPWQFATQMZ-ONEGZZNKSA-N
XLogP0.34
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.11
LogP ≤ 50.34
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'}

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Related Compounds

Ethyl alpha-nitro-beta-trifluoromethyl acrylate
CID 133064040
Ethyl 4,4,4-trifluoro-2-nitrobut-2-enoate
CID 133064387
Methyl 3-methyl-2-nitrobut-2-enoate
CID 422947
Ethyl alpha-nitroacrylate
CID 12164490
Methyl 2-nitroprop-2-enoate
CID 12393842
Methyl alpha-nitrocrotonate
CID 12572507
Methyl 4-methyl-2-nitro-2-pentenoate
CID 85157100
ethyl (Z)-4,4-difluoro-2-nitrobut-2-enoate
CID 88562327
Methyl (2Z)-3-nitrobut-2-enoate
CID 83479247
methyl (Z)-4-methyl-2-nitropent-2-enoate
CID 12119933
1-Nitro-2-trichloromethyl-(ethoxycarbonyl)ethene
CID 129768388
ethyl (Z)-2-nitrobut-2-enoate
CID 13410362

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-nitrobut-2-enoate?
The IUPAC name of methyl (E)-2-nitrobut-2-enoate (CID 23262612) is methyl (E)-2-nitrobut-2-enoate.
What is the SMILES notation for methyl (E)-2-nitrobut-2-enoate?
The canonical SMILES for methyl (E)-2-nitrobut-2-enoate is C/C=C(\C(=O)OC)[N+](=O)[O-].
What is the InChIKey of methyl (E)-2-nitrobut-2-enoate?
The InChIKey is HHWISPWQFATQMZ-ONEGZZNKSA-N. The full InChI is InChI=1S/C5H7NO4/c1-3-4(6(8)9)5(7)10-2/h3H,1-2H3/b4-3+.
What are the key properties of methyl (E)-2-nitrobut-2-enoate?
methyl (E)-2-nitrobut-2-enoate has a molecular weight of 145.11 g/mol, XLogP of 0.34, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-nitrobut-2-enoate is sourced from PubChem (CID 23262612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).