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

ethyl (E)-3-(2-chloro-6-nitrophenyl)prop-2-enoate
CID 101211671
ethyl (Z)-3-(2-methyl-3-nitroanilino)prop-2-enoate
CID 10682105
ethyl 3-(4-nitroanilino)prop-2-enoate
CID 4083946
diethyl 2-[[[(E)-3-(2,4-dichloro-5-nitrophenyl)-2-ethoxycarbonyl-3-hydroxyprop-2-enylidene]amino]methylidene]propanedioate
CID 135538558
ethyl (E)-4-(4,5-dihydroxy-2-nitrophenyl)-4-oxobut-2-enoate
CID 58781535
ethyl N-(3-chloro-4-nitrophenyl)carbamate
CID 22921588
ethyl (Z)-3-(cyclopropylamino)prop-2-enoate;2,4,5-trifluorobenzoyl chloride
CID 160775587
ethyl (E)-5-(2-chloro-4-nitrophenyl)pent-2-enoate
CID 15535061
4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-fluoro-5-nitrobenzoic acid
CID 175241090
ethyl (E)-3-(3-methoxy-4-nitrophenyl)prop-2-enoate
CID 19974449
ethyl (E)-3-[4-[(4-chloro-2-nitrobenzoyl)amino]phenyl]prop-2-enoate
CID 27054354
ethyl (Z)-3-(3-ethyl-4-nitrophenyl)prop-2-enoate
CID 134310694

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).