ethyl (E)-2-cyano-3-nitroprop-2-enoate

C6H6N2O4 — CID 21234990

IUPACethyl (E)-2-cyano-3-nitroprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/[N+](=O)[O-]
InChIInChI=1S/C6H6N2O4/c1-2-12-6(9)5(3-7)4-8(10)11/h4H,2H2,1H3/b5-4+
InChIKeyPFPILOIMQLUTEF-SNAWJCMRSA-N
MW170.12 g/mol
LogP0.23
Rot. Bonds3

About ethyl (E)-2-cyano-3-nitroprop-2-enoate

ethyl (E)-2-cyano-3-nitroprop-2-enoate (PubChem CID 21234990) has the molecular formula C6H6N2O4 and a molecular weight of 170.12 g/mol. Its IUPAC name is ethyl (E)-2-cyano-3-nitroprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-3-nitroprop-2-enoate
PubChem CID21234990
Molecular FormulaC6H6N2O4
Molecular Weight170.12 g/mol
Exact Mass170.03
IUPAC Nameethyl (E)-2-cyano-3-nitroprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/[N+](=O)[O-]
InChIInChI=1S/C6H6N2O4/c1-2-12-6(9)5(3-7)4-8(10)11/h4H,2H2,1H3/b5-4+
InChIKeyPFPILOIMQLUTEF-SNAWJCMRSA-N
XLogP0.23
TPSA93.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.12
LogP ≤ 50.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'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 (Z)-2-cyano-3-(1-methylcyclopropyl)prop-2-enoate
CID 68868890
diethyl 2-cyano-4-methylidenepent-2-enedioate
CID 123187028
ethyl (Z)-3-[bis(2-hydroxyethyl)amino]-2-cyanoprop-2-enoate
CID 5357629
ethyl (E)-2-cyano-3-diethoxyphosphorylprop-2-enoate
CID 5383980
ethyl (E)-3-(4-amino-3-nitrophenyl)-2-cyanoprop-2-enoate
CID 141291803
1-ethoxy-2-nitroethenol
CID 58981274
ethyl (Z)-3-butylsulfanyl-2-cyanoprop-2-enoate
CID 88722486
ethyl 3-butylsulfanyl-2-cyanoprop-2-enoate
CID 71429427
ethyl (E)-2-cyano-3-(dimethylaminomethylideneamino)prop-2-enoate
CID 5285263
ethyl (E)-2-cyano-3-[2-(diethylamino)-5-nitrophenyl]prop-2-enoate
CID 126003504
ethyl (E)-2-cyano-3-(2-fluoro-5-nitroanilino)prop-2-enoate
CID 2781130
ethyl 2-cyano-3-(cyclohexylamino)prop-2-enoate
CID 75266542

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-cyano-3-nitroprop-2-enoate?
The IUPAC name of ethyl (E)-2-cyano-3-nitroprop-2-enoate (CID 21234990) is ethyl (E)-2-cyano-3-nitroprop-2-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-3-nitroprop-2-enoate?
The canonical SMILES for ethyl (E)-2-cyano-3-nitroprop-2-enoate is CCOC(=O)/C(C#N)=C/[N+](=O)[O-].
What is the InChIKey of ethyl (E)-2-cyano-3-nitroprop-2-enoate?
The InChIKey is PFPILOIMQLUTEF-SNAWJCMRSA-N. The full InChI is InChI=1S/C6H6N2O4/c1-2-12-6(9)5(3-7)4-8(10)11/h4H,2H2,1H3/b5-4+.
What are the key properties of ethyl (E)-2-cyano-3-nitroprop-2-enoate?
ethyl (E)-2-cyano-3-nitroprop-2-enoate has a molecular weight of 170.12 g/mol, XLogP of 0.23, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-cyano-3-nitroprop-2-enoate is sourced from PubChem (CID 21234990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).