ethyl (E)-4-oxopent-2-enoate;nitromethane

C8H13NO5 — CID 160922677

IUPACethyl (E)-4-oxopent-2-enoate;nitromethane
SMILESCCOC(=O)/C=C/C(C)=O.C[N+](=O)[O-]
InChIInChI=1S/C7H10O3.CH3NO2/c1-3-10-7(9)5-4-6(2)8;1-2(3)4/h4-5H,3H2,1-2H3;1H3/b5-4+;
InChIKeySSFUNMLQDHXBRD-FXRZFVDSSA-N
MW203.19 g/mol
LogP0.59
Rot. Bonds3

About ethyl (E)-4-oxopent-2-enoate;nitromethane

ethyl (E)-4-oxopent-2-enoate;nitromethane (PubChem CID 160922677) has the molecular formula C8H13NO5 and a molecular weight of 203.19 g/mol. Its IUPAC name is ethyl (E)-4-oxopent-2-enoate;nitromethane.

Molecular Properties

Compound Nameethyl (E)-4-oxopent-2-enoate;nitromethane
PubChem CID160922677
Molecular FormulaC8H13NO5
Molecular Weight203.19 g/mol
Exact Mass203.08
IUPAC Nameethyl (E)-4-oxopent-2-enoate;nitromethane
SMILESCCOC(=O)/C=C/C(C)=O.C[N+](=O)[O-]
InChIInChI=1S/C7H10O3.CH3NO2/c1-3-10-7(9)5-4-6(2)8;1-2(3)4/h4-5H,3H2,1-2H3;1H3/b5-4+;
InChIKeySSFUNMLQDHXBRD-FXRZFVDSSA-N
XLogP0.59
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.19
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
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CID 121272744
calcium (E)-4-ethoxy-4-oxobut-2-enoate
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cadmium;(Z)-4-ethoxy-4-oxobut-2-enoate
CID 175407856
ethyl (Z)-4-amino-4-oxobut-2-enoate
CID 87434500
diethyl (2E,5E)-4-oxohepta-2,5-dienedioate
CID 10922203
ethyl (2E,4E)-5-nitropenta-2,4-dienoate
CID 13296902
4-ethoxy-4-oxobut-2-eneperoxoic acid
CID 54480920
diethyl but-2-enedioate;4-ethoxy-4-oxobut-2-enoic acid
CID 158661687
4-O-[(Z)-4-ethoxy-4-oxobut-2-enoyl]oxycarbonyl 1-O-ethyl (Z)-but-2-enedioate
CID 175217873
1-O-ethyl 4-O-ethyl (E)-but-2-enedioate
CID 123552962

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-oxopent-2-enoate;nitromethane?
The IUPAC name of ethyl (E)-4-oxopent-2-enoate;nitromethane (CID 160922677) is ethyl (E)-4-oxopent-2-enoate;nitromethane.
What is the SMILES notation for ethyl (E)-4-oxopent-2-enoate;nitromethane?
The canonical SMILES for ethyl (E)-4-oxopent-2-enoate;nitromethane is CCOC(=O)/C=C/C(C)=O.C[N+](=O)[O-].
What is the InChIKey of ethyl (E)-4-oxopent-2-enoate;nitromethane?
The InChIKey is SSFUNMLQDHXBRD-FXRZFVDSSA-N. The full InChI is InChI=1S/C7H10O3.CH3NO2/c1-3-10-7(9)5-4-6(2)8;1-2(3)4/h4-5H,3H2,1-2H3;1H3/b5-4+;.
What are the key properties of ethyl (E)-4-oxopent-2-enoate;nitromethane?
ethyl (E)-4-oxopent-2-enoate;nitromethane has a molecular weight of 203.19 g/mol, XLogP of 0.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-oxopent-2-enoate;nitromethane is sourced from PubChem (CID 160922677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).