ethyl (E)-2-cyano-3-(4-iodoanilino)prop-2-enoate

C12H11IN2O2 — CID 6013301

IUPACethyl (E)-2-cyano-3-(4-iodoanilino)prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/Nc1ccc(I)cc1
InChIInChI=1S/C12H11IN2O2/c1-2-17-12(16)9(7-14)8-15-11-5-3-10(13)4-6-11/h3-6,8,15H,2H2,1H3/b9-8+
InChIKeyRDUQQNNXNJINGT-CMDGGOBGSA-N
MW342.14 g/mol
LogP2.67
Rot. Bonds4

About ethyl (E)-2-cyano-3-(4-iodoanilino)prop-2-enoate

ethyl (E)-2-cyano-3-(4-iodoanilino)prop-2-enoate (PubChem CID 6013301) has the molecular formula C12H11IN2O2 and a molecular weight of 342.14 g/mol. Its IUPAC name is ethyl (E)-2-cyano-3-(4-iodoanilino)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-3-(4-iodoanilino)prop-2-enoate
PubChem CID6013301
Molecular FormulaC12H11IN2O2
Molecular Weight342.14 g/mol
Exact Mass341.99
IUPAC Nameethyl (E)-2-cyano-3-(4-iodoanilino)prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/Nc1ccc(I)cc1
InChIInChI=1S/C12H11IN2O2/c1-2-17-12(16)9(7-14)8-15-11-5-3-10(13)4-6-11/h3-6,8,15H,2H2,1H3/b9-8+
InChIKeyRDUQQNNXNJINGT-CMDGGOBGSA-N
XLogP2.67
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.14
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 1799102
Ethyl 2-cyano-3-(5-fluoro-2-methylanilino)acrylate
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Ethyl 4-(2-fluoro-4-iodoanilino)-1-methyl-6-oxo-1,6-dihydro-3-pyridinecarboxylate
CID 11362025
1,3-Diethyl 2-[[(4-cyanophenyl)amino]methylene]propanedioate
CID 1989756
Ethyl 3-(2-chloroanilino)-2-cyanoacrylate
CID 2794946
(3E)-3-[(phenylamino)methylidene]oxan-2-one
CID 131955128
Ethyl (2z)-3-(biphenyl-3-ylamino)-2-cyanoprop-2-enoate
CID 16102644
Diethyl 2-[(4-fluoroanilino)methylene]malonate
CID 595792
2-Propenoic acid, 2-methyl-, 2-(phenylamino)ethyl ester
CID 29530
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CID 16102643

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-cyano-3-(4-iodoanilino)prop-2-enoate?
The IUPAC name of ethyl (E)-2-cyano-3-(4-iodoanilino)prop-2-enoate (CID 6013301) is ethyl (E)-2-cyano-3-(4-iodoanilino)prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-3-(4-iodoanilino)prop-2-enoate?
The canonical SMILES for ethyl (E)-2-cyano-3-(4-iodoanilino)prop-2-enoate is CCOC(=O)/C(C#N)=C/Nc1ccc(I)cc1.
What is the InChIKey of ethyl (E)-2-cyano-3-(4-iodoanilino)prop-2-enoate?
The InChIKey is RDUQQNNXNJINGT-CMDGGOBGSA-N. The full InChI is InChI=1S/C12H11IN2O2/c1-2-17-12(16)9(7-14)8-15-11-5-3-10(13)4-6-11/h3-6,8,15H,2H2,1H3/b9-8+.
What are the key properties of ethyl (E)-2-cyano-3-(4-iodoanilino)prop-2-enoate?
ethyl (E)-2-cyano-3-(4-iodoanilino)prop-2-enoate has a molecular weight of 342.14 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-cyano-3-(4-iodoanilino)prop-2-enoate is sourced from PubChem (CID 6013301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).