ethyl (2Z)-3-ethoxy-2-[(2-nitroanilino)methylidene]but-3-enoate

C15H18N2O5 — CID 21015339

IUPACethyl (2Z)-3-ethoxy-2-[(2-nitroanilino)methylidene]but-3-enoate
SMILESC=C(OCC)/C(=C/Nc1ccccc1[N+](=O)[O-])C(=O)OCC
InChIInChI=1S/C15H18N2O5/c1-4-21-11(3)12(15(18)22-5-2)10-16-13-8-6-7-9-14(13)17(19)20/h6-10,16H,3-5H2,1-2H3/b12-10-
InChIKeyURTYEDMLFJPFQR-BENRWUELSA-N
MW306.32 g/mol
LogP3.00
Rot. Bonds8

About ethyl (2Z)-3-ethoxy-2-[(2-nitroanilino)methylidene]but-3-enoate

ethyl (2Z)-3-ethoxy-2-[(2-nitroanilino)methylidene]but-3-enoate (PubChem CID 21015339) has the molecular formula C15H18N2O5 and a molecular weight of 306.32 g/mol. Its IUPAC name is ethyl (2Z)-3-ethoxy-2-[(2-nitroanilino)methylidene]but-3-enoate.

Molecular Properties

Compound Nameethyl (2Z)-3-ethoxy-2-[(2-nitroanilino)methylidene]but-3-enoate
PubChem CID21015339
Molecular FormulaC15H18N2O5
Molecular Weight306.32 g/mol
Exact Mass306.12
IUPAC Nameethyl (2Z)-3-ethoxy-2-[(2-nitroanilino)methylidene]but-3-enoate
SMILESC=C(OCC)/C(=C/Nc1ccccc1[N+](=O)[O-])C(=O)OCC
InChIInChI=1S/C15H18N2O5/c1-4-21-11(3)12(15(18)22-5-2)10-16-13-8-6-7-9-14(13)17(19)20/h6-10,16H,3-5H2,1-2H3/b12-10-
InChIKeyURTYEDMLFJPFQR-BENRWUELSA-N
XLogP3.00
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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CID 27276473
diethyl 2-[(2-bromo-6-nitrophenyl)methylidene]propanedioate
CID 167510740
ethyl (E)-2-benzoyl-3-(2-nitrophenyl)prop-2-enoate
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diethyl (2E)-2-[(2-nitrophenyl)hydrazinylidene]pentanedioate
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1-ethoxy-3-(2-nitrophenyl)urea
CID 5118633
ethyl (2E)-2-[[2-[[(E)-2-ethoxycarbonylbut-1-enyl]amino]anilino]methylidene]butanoate
CID 102329374
1-bromo-2-nitrobenzene;diethyl propanedioate
CID 174829030
ethyl N-(2-nitrobenzoyl)carbamate
CID 154155950
ethyl (Z)-2-fluoro-3-(2-nitrophenyl)prop-2-enoate
CID 121222967
ethyl (Z)-3-(2-methyl-3-nitroanilino)prop-2-enoate
CID 10682105
diethyl 2-[[4-[(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)amino]anilino]methylidene]propanedioate
CID 2839461

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-3-ethoxy-2-[(2-nitroanilino)methylidene]but-3-enoate?
The IUPAC name of ethyl (2Z)-3-ethoxy-2-[(2-nitroanilino)methylidene]but-3-enoate (CID 21015339) is ethyl (2Z)-3-ethoxy-2-[(2-nitroanilino)methylidene]but-3-enoate.
What is the SMILES notation for ethyl (2Z)-3-ethoxy-2-[(2-nitroanilino)methylidene]but-3-enoate?
The canonical SMILES for ethyl (2Z)-3-ethoxy-2-[(2-nitroanilino)methylidene]but-3-enoate is C=C(OCC)/C(=C/Nc1ccccc1[N+](=O)[O-])C(=O)OCC.
What is the InChIKey of ethyl (2Z)-3-ethoxy-2-[(2-nitroanilino)methylidene]but-3-enoate?
The InChIKey is URTYEDMLFJPFQR-BENRWUELSA-N. The full InChI is InChI=1S/C15H18N2O5/c1-4-21-11(3)12(15(18)22-5-2)10-16-13-8-6-7-9-14(13)17(19)20/h6-10,16H,3-5H2,1-2H3/b12-10-.
What are the key properties of ethyl (2Z)-3-ethoxy-2-[(2-nitroanilino)methylidene]but-3-enoate?
ethyl (2Z)-3-ethoxy-2-[(2-nitroanilino)methylidene]but-3-enoate has a molecular weight of 306.32 g/mol, XLogP of 3.00, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-3-ethoxy-2-[(2-nitroanilino)methylidene]but-3-enoate is sourced from PubChem (CID 21015339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).