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

C14H14Cl2N2O5 — CID 2180551

IUPACethyl (E)-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-VQHVLOKHSA-N
MW361.18 g/mol
LogP3.09
Rot. Bonds6

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

ethyl (E)-2-(2,4-dichloro-5-nitrobenzoyl)-3-(dimethylamino)prop-2-enoate (PubChem CID 2180551) has the molecular formula C14H14Cl2N2O5 and a molecular weight of 361.18 g/mol. Its IUPAC name is ethyl (E)-2-(2,4-dichloro-5-nitrobenzoyl)-3-(dimethylamino)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-(2,4-dichloro-5-nitrobenzoyl)-3-(dimethylamino)prop-2-enoate
PubChem CID2180551
Molecular FormulaC14H14Cl2N2O5
Molecular Weight361.18 g/mol
Exact Mass360.03
IUPAC Nameethyl (E)-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-VQHVLOKHSA-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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-(2,4-dichloro-5-nitrobenzoyl)-3-(dimethylamino)prop-2-enoate?
The IUPAC name of ethyl (E)-2-(2,4-dichloro-5-nitrobenzoyl)-3-(dimethylamino)prop-2-enoate (CID 2180551) is ethyl (E)-2-(2,4-dichloro-5-nitrobenzoyl)-3-(dimethylamino)prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-(2,4-dichloro-5-nitrobenzoyl)-3-(dimethylamino)prop-2-enoate?
The canonical SMILES for ethyl (E)-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 (E)-2-(2,4-dichloro-5-nitrobenzoyl)-3-(dimethylamino)prop-2-enoate?
The InChIKey is VAGGYVYRJORKFY-VQHVLOKHSA-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 (E)-2-(2,4-dichloro-5-nitrobenzoyl)-3-(dimethylamino)prop-2-enoate?
ethyl (E)-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 (E)-2-(2,4-dichloro-5-nitrobenzoyl)-3-(dimethylamino)prop-2-enoate is sourced from PubChem (CID 2180551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).