ethyl 3-[[2-(2,4-dichloro-5-nitrobenzoyl)cyclopropyl]amino]prop-2-enoate

C15H14Cl2N2O5 — CID 67878615

IUPACethyl 3-[[2-(2,4-dichloro-5-nitrobenzoyl)cyclopropyl]amino]prop-2-enoate
SMILESCCOC(=O)C=CNC1CC1C(=O)c1cc([N+](=O)[O-])c(Cl)cc1Cl
InChIInChI=1S/C15H14Cl2N2O5/c1-2-24-14(20)3-4-18-12-5-9(12)15(21)8-6-13(19(22)23)11(17)7-10(8)16/h3-4,6-7,9,12,18H,2,5H2,1H3
InChIKeyVNGFYERELDITDM-UHFFFAOYSA-N
MW373.19 g/mol
LogP3.14
Rot. Bonds7

About ethyl 3-[[2-(2,4-dichloro-5-nitrobenzoyl)cyclopropyl]amino]prop-2-enoate

ethyl 3-[[2-(2,4-dichloro-5-nitrobenzoyl)cyclopropyl]amino]prop-2-enoate (PubChem CID 67878615) has the molecular formula C15H14Cl2N2O5 and a molecular weight of 373.19 g/mol. Its IUPAC name is ethyl 3-[[2-(2,4-dichloro-5-nitrobenzoyl)cyclopropyl]amino]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[[2-(2,4-dichloro-5-nitrobenzoyl)cyclopropyl]amino]prop-2-enoate
PubChem CID67878615
Molecular FormulaC15H14Cl2N2O5
Molecular Weight373.19 g/mol
Exact Mass372.03
IUPAC Nameethyl 3-[[2-(2,4-dichloro-5-nitrobenzoyl)cyclopropyl]amino]prop-2-enoate
SMILESCCOC(=O)C=CNC1CC1C(=O)c1cc([N+](=O)[O-])c(Cl)cc1Cl
InChIInChI=1S/C15H14Cl2N2O5/c1-2-24-14(20)3-4-18-12-5-9(12)15(21)8-6-13(19(22)23)11(17)7-10(8)16/h3-4,6-7,9,12,18H,2,5H2,1H3
InChIKeyVNGFYERELDITDM-UHFFFAOYSA-N
XLogP3.14
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.19
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 2180550
CID 2180550
CID 3787970
CID 3787970
CID 57301568
CID 57301568
CID 141562965
CID 141562965
CID 2180551
CID 2180551

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-(2,4-dichloro-5-nitrobenzoyl)cyclopropyl]amino]prop-2-enoate?
The IUPAC name of ethyl 3-[[2-(2,4-dichloro-5-nitrobenzoyl)cyclopropyl]amino]prop-2-enoate (CID 67878615) is ethyl 3-[[2-(2,4-dichloro-5-nitrobenzoyl)cyclopropyl]amino]prop-2-enoate.
What is the SMILES notation for ethyl 3-[[2-(2,4-dichloro-5-nitrobenzoyl)cyclopropyl]amino]prop-2-enoate?
The canonical SMILES for ethyl 3-[[2-(2,4-dichloro-5-nitrobenzoyl)cyclopropyl]amino]prop-2-enoate is CCOC(=O)C=CNC1CC1C(=O)c1cc([N+](=O)[O-])c(Cl)cc1Cl.
What is the InChIKey of ethyl 3-[[2-(2,4-dichloro-5-nitrobenzoyl)cyclopropyl]amino]prop-2-enoate?
The InChIKey is VNGFYERELDITDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl2N2O5/c1-2-24-14(20)3-4-18-12-5-9(12)15(21)8-6-13(19(22)23)11(17)7-10(8)16/h3-4,6-7,9,12,18H,2,5H2,1H3.
What are the key properties of ethyl 3-[[2-(2,4-dichloro-5-nitrobenzoyl)cyclopropyl]amino]prop-2-enoate?
ethyl 3-[[2-(2,4-dichloro-5-nitrobenzoyl)cyclopropyl]amino]prop-2-enoate has a molecular weight of 373.19 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-(2,4-dichloro-5-nitrobenzoyl)cyclopropyl]amino]prop-2-enoate is sourced from PubChem (CID 67878615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).