ethyl (Z)-2-(nitromethyl)but-2-enoate

C7H11NO4 — CID 14939263

IUPACethyl (Z)-2-(nitromethyl)but-2-enoate
SMILESC/C=C(/C[N+](=O)[O-])C(=O)OCC
InChIInChI=1S/C7H11NO4/c1-3-6(5-8(10)11)7(9)12-4-2/h3H,4-5H2,1-2H3/b6-3-
InChIKeyFHPZDALGQSOZQN-UTCJRWHESA-N
MW173.17 g/mol
LogP0.77
Rot. Bonds4

About ethyl (Z)-2-(nitromethyl)but-2-enoate

ethyl (Z)-2-(nitromethyl)but-2-enoate (PubChem CID 14939263) has the molecular formula C7H11NO4 and a molecular weight of 173.17 g/mol. Its IUPAC name is ethyl (Z)-2-(nitromethyl)but-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-(nitromethyl)but-2-enoate
PubChem CID14939263
Molecular FormulaC7H11NO4
Molecular Weight173.17 g/mol
Exact Mass173.07
IUPAC Nameethyl (Z)-2-(nitromethyl)but-2-enoate
SMILESC/C=C(/C[N+](=O)[O-])C(=O)OCC
InChIInChI=1S/C7H11NO4/c1-3-6(5-8(10)11)7(9)12-4-2/h3H,4-5H2,1-2H3/b6-3-
InChIKeyFHPZDALGQSOZQN-UTCJRWHESA-N
XLogP0.77
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.17
LogP ≤ 50.77
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

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CID 129692971
ethyl (E)-2-(nitromethyl)pent-2-enoate
CID 10845263
Methyl 2-(nitromethyl)prop-2-enoate
CID 12691630
[(E)-3-methyl-4-nitrobut-2-enyl] acetate
CID 12381284
1-Nitroethyl 2-methylprop-2-enoate
CID 22602444
Acetic acid(3-methyl-4-nitro-2-buten-1-yl)ester
CID 54340386
ethyl (E)-4-nitrobut-2-enoate
CID 121272744
Ethyl 2-(nitrosomethyl)prop-2-enoate
CID 132264158
methyl (2E,4Z)-2-methyl-6-nitrohexa-2,4-dienoate
CID 134481234
3-Nitropropyl 2-methylprop-2-enoate
CID 140782136
Butyl 4-nitrobut-2-enoate
CID 141261129
Ethyl 4-nitrobut-2-enoate
CID 173630923

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-(nitromethyl)but-2-enoate?
The IUPAC name of ethyl (Z)-2-(nitromethyl)but-2-enoate (CID 14939263) is ethyl (Z)-2-(nitromethyl)but-2-enoate.
What is the SMILES notation for ethyl (Z)-2-(nitromethyl)but-2-enoate?
The canonical SMILES for ethyl (Z)-2-(nitromethyl)but-2-enoate is C/C=C(/C[N+](=O)[O-])C(=O)OCC.
What is the InChIKey of ethyl (Z)-2-(nitromethyl)but-2-enoate?
The InChIKey is FHPZDALGQSOZQN-UTCJRWHESA-N. The full InChI is InChI=1S/C7H11NO4/c1-3-6(5-8(10)11)7(9)12-4-2/h3H,4-5H2,1-2H3/b6-3-.
What are the key properties of ethyl (Z)-2-(nitromethyl)but-2-enoate?
ethyl (Z)-2-(nitromethyl)but-2-enoate has a molecular weight of 173.17 g/mol, XLogP of 0.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-(nitromethyl)but-2-enoate is sourced from PubChem (CID 14939263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).