ethyl (Z)-2-(2,4-dichloro-5-nitrobenzoyl)-3-(dimethylamino)prop-2-enoate

C14H14Cl2N2O5 — CID 2180550

IUPACethyl (Z)-2-(2,4-dichloro-5-nitrobenzoyl)-3-(dimethylamino)prop-2-enoate
SMILESCCOC(=O)/C(=C\N(C)C)C(=O)c1cc([N+](=O)[O-])c(Cl)cc1Cl
InChIInChI=1S/C14H14Cl2N2O5/c1-4-23-14(20)9(7-17(2)3)13(19)8-5-12(18(21)22)11(16)6-10(8)15/h5-7H,4H2,1-3H3/b9-7-
InChIKeyVAGGYVYRJORKFY-CLFYSBASSA-N
MW361.18 g/mol
LogP3.09
Rot. Bonds6

About ethyl (Z)-2-(2,4-dichloro-5-nitrobenzoyl)-3-(dimethylamino)prop-2-enoate

ethyl (Z)-2-(2,4-dichloro-5-nitrobenzoyl)-3-(dimethylamino)prop-2-enoate (PubChem CID 2180550) has the molecular formula C14H14Cl2N2O5 and a molecular weight of 361.18 g/mol. Its IUPAC name is ethyl (Z)-2-(2,4-dichloro-5-nitrobenzoyl)-3-(dimethylamino)prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-(2,4-dichloro-5-nitrobenzoyl)-3-(dimethylamino)prop-2-enoate
PubChem CID2180550
Molecular FormulaC14H14Cl2N2O5
Molecular Weight361.18 g/mol
Exact Mass360.03
IUPAC Nameethyl (Z)-2-(2,4-dichloro-5-nitrobenzoyl)-3-(dimethylamino)prop-2-enoate
SMILESCCOC(=O)/C(=C\N(C)C)C(=O)c1cc([N+](=O)[O-])c(Cl)cc1Cl
InChIInChI=1S/C14H14Cl2N2O5/c1-4-23-14(20)9(7-17(2)3)13(19)8-5-12(18(21)22)11(16)6-10(8)15/h5-7H,4H2,1-3H3/b9-7-
InChIKeyVAGGYVYRJORKFY-CLFYSBASSA-N
XLogP3.09
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.18
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl (Z)-2-(2,4-dichloro-5-nitrobenzoyl)-3-(dimethylamino)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

Ethyl 2,4-dichloro-5-fluoro-3-nitro-beta-oxobenzenepropanoate
CID 13733140
ethyl (Z)-2-(2,4-dichloro-5-fluoro-3-nitrobenzoyl)-3-ethoxyprop-2-enoate
CID 13733141
Ethyl 3-(2,4-dichloro-5-nitrophenyl)-3-oxopropanoate
CID 761454
Diethyl (2,4-dichloro-5-fluoro-3-nitrobenzoyl)propanedioate
CID 13733139
ethyl (E)-2-(2,4-dichloro-5-fluoro-3-nitrobenzoyl)-3-(dimethylamino)prop-2-enoate
CID 19800518
Ethyl 2-(2,4-dichloro-5-fluoro-3-nitrobenzoyl)-3-ethoxyacrylate
CID 53944414
Ethyl 2-(2,4-dichloro-5-fluoro-3-nitrobenzoyl)-3-(dimethylamino)prop-2-enoate
CID 54087514
Ethyl 2-(2,4-dichloro-5-fluoro-3-nitrobenzoyl)pent-2-enoate
CID 57073160
Ethyl 3-(2-chloro-4-fluoro-5-nitrophenyl)-3-oxopropanoate
CID 58334565
ethyl (E)-2-(2-chloro-4,5-difluoro-3-nitrobenzoyl)-3-(dimethylamino)prop-2-enoate
CID 142677162
Ethyl 3-(4-chloro-3-nitrophenyl)-3-oxopropanoate
CID 2757738
Ethyl 2,4-dichloro-5-nitrobenzoate
CID 43449049

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-(2,4-dichloro-5-nitrobenzoyl)-3-(dimethylamino)prop-2-enoate?
The IUPAC name of ethyl (Z)-2-(2,4-dichloro-5-nitrobenzoyl)-3-(dimethylamino)prop-2-enoate (CID 2180550) is ethyl (Z)-2-(2,4-dichloro-5-nitrobenzoyl)-3-(dimethylamino)prop-2-enoate.
What is the SMILES notation for ethyl (Z)-2-(2,4-dichloro-5-nitrobenzoyl)-3-(dimethylamino)prop-2-enoate?
The canonical SMILES for ethyl (Z)-2-(2,4-dichloro-5-nitrobenzoyl)-3-(dimethylamino)prop-2-enoate is CCOC(=O)/C(=C\N(C)C)C(=O)c1cc([N+](=O)[O-])c(Cl)cc1Cl.
What is the InChIKey of ethyl (Z)-2-(2,4-dichloro-5-nitrobenzoyl)-3-(dimethylamino)prop-2-enoate?
The InChIKey is VAGGYVYRJORKFY-CLFYSBASSA-N. The full InChI is InChI=1S/C14H14Cl2N2O5/c1-4-23-14(20)9(7-17(2)3)13(19)8-5-12(18(21)22)11(16)6-10(8)15/h5-7H,4H2,1-3H3/b9-7-.
What are the key properties of ethyl (Z)-2-(2,4-dichloro-5-nitrobenzoyl)-3-(dimethylamino)prop-2-enoate?
ethyl (Z)-2-(2,4-dichloro-5-nitrobenzoyl)-3-(dimethylamino)prop-2-enoate has a molecular weight of 361.18 g/mol, XLogP of 3.09, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-(2,4-dichloro-5-nitrobenzoyl)-3-(dimethylamino)prop-2-enoate is sourced from PubChem (CID 2180550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).