ethyl (E)-2-cyano-3-[2-(diethylamino)-5-nitrophenyl]prop-2-enoate

C16H19N3O4 — CID 126003504

IUPACethyl (E)-2-cyano-3-[2-(diethylamino)-5-nitrophenyl]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1cc([N+](=O)[O-])ccc1N(CC)CC
InChIInChI=1S/C16H19N3O4/c1-4-18(5-2)15-8-7-14(19(21)22)10-12(15)9-13(11-17)16(20)23-6-3/h7-10H,4-6H2,1-3H3/b13-9+
InChIKeyKIOVRTMFUMLQBO-UKTHLTGXSA-N
MW317.35 g/mol
LogP2.91
Rot. Bonds7

About ethyl (E)-2-cyano-3-[2-(diethylamino)-5-nitrophenyl]prop-2-enoate

ethyl (E)-2-cyano-3-[2-(diethylamino)-5-nitrophenyl]prop-2-enoate (PubChem CID 126003504) has the molecular formula C16H19N3O4 and a molecular weight of 317.35 g/mol. Its IUPAC name is ethyl (E)-2-cyano-3-[2-(diethylamino)-5-nitrophenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-3-[2-(diethylamino)-5-nitrophenyl]prop-2-enoate
PubChem CID126003504
Molecular FormulaC16H19N3O4
Molecular Weight317.35 g/mol
Exact Mass317.14
IUPAC Nameethyl (E)-2-cyano-3-[2-(diethylamino)-5-nitrophenyl]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1cc([N+](=O)[O-])ccc1N(CC)CC
InChIInChI=1S/C16H19N3O4/c1-4-18(5-2)15-8-7-14(19(21)22)10-12(15)9-13(11-17)16(20)23-6-3/h7-10H,4-6H2,1-3H3/b13-9+
InChIKeyKIOVRTMFUMLQBO-UKTHLTGXSA-N
XLogP2.91
TPSA96.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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'}

Analyze ethyl (E)-2-cyano-3-[2-(diethylamino)-5-nitrophenyl]prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-2-cyano-3-[2-(diethylamino)-5-nitrophenyl]-N-(4-methoxyphenyl)prop-2-enamide
CID 126005067
ethyl (E)-2-cyano-3-[2-[2-(2-methylphenoxy)ethoxy]-5-nitrophenyl]prop-2-enoate
CID 7263616
ethyl (E)-2-cyano-3-[2-[2-(3-methylphenoxy)ethoxy]-5-nitrophenyl]prop-2-enoate
CID 6520480
(E)-2-cyano-N-cyclohexyl-3-[2-(diethylamino)-5-nitrophenyl]prop-2-enamide
CID 126009751
ethyl (2E,4E)-2-cyano-5-(2-methoxy-5-nitrophenyl)penta-2,4-dienoate
CID 86274946
2-methoxyethyl 3-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enoate
CID 4778531
ethyl (E)-3-(4-amino-3-nitrophenyl)-2-cyanoprop-2-enoate
CID 141291803
ethyl (E)-2-cyano-3-(2,4-dimethylphenyl)prop-2-enoate
CID 767569
ethyl (E)-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enoate
CID 800286
methyl (E)-3-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enoate
CID 722078
ethyl (E)-2-cyano-3-(2-fluoro-5-nitroanilino)prop-2-enoate
CID 2781130
ethyl (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate
CID 728728

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-cyano-3-[2-(diethylamino)-5-nitrophenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-2-cyano-3-[2-(diethylamino)-5-nitrophenyl]prop-2-enoate (CID 126003504) is ethyl (E)-2-cyano-3-[2-(diethylamino)-5-nitrophenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-3-[2-(diethylamino)-5-nitrophenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-2-cyano-3-[2-(diethylamino)-5-nitrophenyl]prop-2-enoate is CCOC(=O)/C(C#N)=C/c1cc([N+](=O)[O-])ccc1N(CC)CC.
What is the InChIKey of ethyl (E)-2-cyano-3-[2-(diethylamino)-5-nitrophenyl]prop-2-enoate?
The InChIKey is KIOVRTMFUMLQBO-UKTHLTGXSA-N. The full InChI is InChI=1S/C16H19N3O4/c1-4-18(5-2)15-8-7-14(19(21)22)10-12(15)9-13(11-17)16(20)23-6-3/h7-10H,4-6H2,1-3H3/b13-9+.
What are the key properties of ethyl (E)-2-cyano-3-[2-(diethylamino)-5-nitrophenyl]prop-2-enoate?
ethyl (E)-2-cyano-3-[2-(diethylamino)-5-nitrophenyl]prop-2-enoate has a molecular weight of 317.35 g/mol, XLogP of 2.91, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-cyano-3-[2-(diethylamino)-5-nitrophenyl]prop-2-enoate is sourced from PubChem (CID 126003504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).