ethyl 3-[2-chloro-3-(methylcarbamoyl)anilino]-2-cyanoprop-2-enoate

C14H14ClN3O3 — CID 70628301

IUPACethyl 3-[2-chloro-3-(methylcarbamoyl)anilino]-2-cyanoprop-2-enoate
SMILESCCOC(=O)C(C#N)=CNc1cccc(C(=O)NC)c1Cl
InChIInChI=1S/C14H14ClN3O3/c1-3-21-14(20)9(7-16)8-18-11-6-4-5-10(12(11)15)13(19)17-2/h4-6,8,18H,3H2,1-2H3,(H,17,19)
InChIKeyRFEYXCQRMIPZCK-UHFFFAOYSA-N
MW307.74 g/mol
LogP2.08
Rot. Bonds5

About ethyl 3-[2-chloro-3-(methylcarbamoyl)anilino]-2-cyanoprop-2-enoate

ethyl 3-[2-chloro-3-(methylcarbamoyl)anilino]-2-cyanoprop-2-enoate (PubChem CID 70628301) has the molecular formula C14H14ClN3O3 and a molecular weight of 307.74 g/mol. Its IUPAC name is ethyl 3-[2-chloro-3-(methylcarbamoyl)anilino]-2-cyanoprop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[2-chloro-3-(methylcarbamoyl)anilino]-2-cyanoprop-2-enoate
PubChem CID70628301
Molecular FormulaC14H14ClN3O3
Molecular Weight307.74 g/mol
Exact Mass307.07
IUPAC Nameethyl 3-[2-chloro-3-(methylcarbamoyl)anilino]-2-cyanoprop-2-enoate
SMILESCCOC(=O)C(C#N)=CNc1cccc(C(=O)NC)c1Cl
InChIInChI=1S/C14H14ClN3O3/c1-3-21-14(20)9(7-16)8-18-11-6-4-5-10(12(11)15)13(19)17-2/h4-6,8,18H,3H2,1-2H3,(H,17,19)
InChIKeyRFEYXCQRMIPZCK-UHFFFAOYSA-N
XLogP2.08
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.74
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (Z)-2-cyano-3-(2,3-dichloroanilino)prop-2-enoate
CID 41386519
ethyl 3-(2-benzoylanilino)-2-cyanoprop-2-enoate
CID 4652314
ethyl (E)-2-cyano-3-(2,4,5-trichloroanilino)prop-2-enoate
CID 17154962
ethyl 2-cyano-3-(2,6-dimethylanilino)prop-2-enoate
CID 70458010
ethyl (E)-2-cyano-3-(2,3-dichlorophenyl)prop-2-enoate
CID 6243078
ethyl (E)-2-cyano-3-(2-propoxyanilino)prop-2-enoate
CID 8812471
ethyl (E)-3-[2-(2-chlorophenyl)hydrazinyl]-2-cyanoprop-2-enoate
CID 8811329
propan-2-yl 2-cyano-3-[2,5-dichloro-3-(methylcarbamoyl)anilino]prop-2-enoate
CID 70627822
ethyl 2-[[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]amino]pyridine-3-carboxylate
CID 134870264
ethyl (E)-2-cyano-3-[2-(2,4-dichlorophenoxy)anilino]prop-2-enoate
CID 2798697
ethyl (E)-2-cyano-3-[(6-methyl-2-pyridinyl)amino]prop-2-enoate
CID 8811343
methyl 2,3,6-trichloro-5-[(2-cyano-3-ethoxy-3-oxoprop-1-enyl)amino]benzoate
CID 88811375

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-chloro-3-(methylcarbamoyl)anilino]-2-cyanoprop-2-enoate?
The IUPAC name of ethyl 3-[2-chloro-3-(methylcarbamoyl)anilino]-2-cyanoprop-2-enoate (CID 70628301) is ethyl 3-[2-chloro-3-(methylcarbamoyl)anilino]-2-cyanoprop-2-enoate.
What is the SMILES notation for ethyl 3-[2-chloro-3-(methylcarbamoyl)anilino]-2-cyanoprop-2-enoate?
The canonical SMILES for ethyl 3-[2-chloro-3-(methylcarbamoyl)anilino]-2-cyanoprop-2-enoate is CCOC(=O)C(C#N)=CNc1cccc(C(=O)NC)c1Cl.
What is the InChIKey of ethyl 3-[2-chloro-3-(methylcarbamoyl)anilino]-2-cyanoprop-2-enoate?
The InChIKey is RFEYXCQRMIPZCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O3/c1-3-21-14(20)9(7-16)8-18-11-6-4-5-10(12(11)15)13(19)17-2/h4-6,8,18H,3H2,1-2H3,(H,17,19).
What are the key properties of ethyl 3-[2-chloro-3-(methylcarbamoyl)anilino]-2-cyanoprop-2-enoate?
ethyl 3-[2-chloro-3-(methylcarbamoyl)anilino]-2-cyanoprop-2-enoate has a molecular weight of 307.74 g/mol, XLogP of 2.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-chloro-3-(methylcarbamoyl)anilino]-2-cyanoprop-2-enoate is sourced from PubChem (CID 70628301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).