ethyl (E)-3-(4-amino-3-nitrophenyl)-2-cyanoprop-2-enoate

C12H11N3O4 — CID 141291803

IUPACethyl (E)-3-(4-amino-3-nitrophenyl)-2-cyanoprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1ccc(N)c([N+](=O)[O-])c1
InChIInChI=1S/C12H11N3O4/c1-2-19-12(16)9(7-13)5-8-3-4-10(14)11(6-8)15(17)18/h3-6H,2,14H2,1H3/b9-5+
InChIKeyBPGZUASUVRTIMO-WEVVVXLNSA-N
MW261.24 g/mol
LogP1.65
Rot. Bonds4

About ethyl (E)-3-(4-amino-3-nitrophenyl)-2-cyanoprop-2-enoate

ethyl (E)-3-(4-amino-3-nitrophenyl)-2-cyanoprop-2-enoate (PubChem CID 141291803) has the molecular formula C12H11N3O4 and a molecular weight of 261.24 g/mol. Its IUPAC name is ethyl (E)-3-(4-amino-3-nitrophenyl)-2-cyanoprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(4-amino-3-nitrophenyl)-2-cyanoprop-2-enoate
PubChem CID141291803
Molecular FormulaC12H11N3O4
Molecular Weight261.24 g/mol
Exact Mass261.07
IUPAC Nameethyl (E)-3-(4-amino-3-nitrophenyl)-2-cyanoprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1ccc(N)c([N+](=O)[O-])c1
InChIInChI=1S/C12H11N3O4/c1-2-19-12(16)9(7-13)5-8-3-4-10(14)11(6-8)15(17)18/h3-6H,2,14H2,1H3/b9-5+
InChIKeyBPGZUASUVRTIMO-WEVVVXLNSA-N
XLogP1.65
TPSA119.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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

2-methoxyethyl 2-cyano-3-(4-hydroxy-3-nitrophenyl)prop-2-enoate
CID 5125138
ethyl (Z)-3-(4-aminophenyl)-2-cyanoprop-2-enoate
CID 2307363
ethyl 2-cyano-3-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]prop-2-enoate
CID 4787110
prop-2-enyl (E)-2-cyano-3-(4-hydroxy-3-nitrophenyl)prop-2-enoate
CID 7972771
[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-nitrobenzoate
CID 19175619
4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phthalic acid
CID 139578158
ethyl 2-cyano-3-(3-hydroxyphenyl)prop-2-enoate
CID 733994
ethyl (Z)-2-cyano-3-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]prop-2-enoate
CID 19630930
[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-chloro-2-nitrobenzoate
CID 19172331
ethyl (Z)-2-cyano-3-[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]prop-2-enoate
CID 50871791
ethyl (Z)-2-cyano-3-(4-ethylphenyl)prop-2-enoate
CID 6379099
ethyl (E)-2-cyano-3-[2-(diethylamino)-5-nitrophenyl]prop-2-enoate
CID 126003504

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(4-amino-3-nitrophenyl)-2-cyanoprop-2-enoate?
The IUPAC name of ethyl (E)-3-(4-amino-3-nitrophenyl)-2-cyanoprop-2-enoate (CID 141291803) is ethyl (E)-3-(4-amino-3-nitrophenyl)-2-cyanoprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(4-amino-3-nitrophenyl)-2-cyanoprop-2-enoate?
The canonical SMILES for ethyl (E)-3-(4-amino-3-nitrophenyl)-2-cyanoprop-2-enoate is CCOC(=O)/C(C#N)=C/c1ccc(N)c([N+](=O)[O-])c1.
What is the InChIKey of ethyl (E)-3-(4-amino-3-nitrophenyl)-2-cyanoprop-2-enoate?
The InChIKey is BPGZUASUVRTIMO-WEVVVXLNSA-N. The full InChI is InChI=1S/C12H11N3O4/c1-2-19-12(16)9(7-13)5-8-3-4-10(14)11(6-8)15(17)18/h3-6H,2,14H2,1H3/b9-5+.
What are the key properties of ethyl (E)-3-(4-amino-3-nitrophenyl)-2-cyanoprop-2-enoate?
ethyl (E)-3-(4-amino-3-nitrophenyl)-2-cyanoprop-2-enoate has a molecular weight of 261.24 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(4-amino-3-nitrophenyl)-2-cyanoprop-2-enoate is sourced from PubChem (CID 141291803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).