methyl 2-[[(Z)-3-(2-chloroethylamino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate

C14H14ClN3O3 — CID 108854450

IUPACmethyl 2-[[(Z)-3-(2-chloroethylamino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate
SMILESCOC(=O)c1ccccc1N/C=C(/C#N)C(=O)NCCCl
InChIInChI=1S/C14H14ClN3O3/c1-21-14(20)11-4-2-3-5-12(11)18-9-10(8-16)13(19)17-7-6-15/h2-5,9,18H,6-7H2,1H3,(H,17,19)/b10-9-
InChIKeyUAFVVMGFWQGVPJ-KTKRTIGZSA-N
MW307.74 g/mol
LogP1.65
Rot. Bonds6

About methyl 2-[[(Z)-3-(2-chloroethylamino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate

methyl 2-[[(Z)-3-(2-chloroethylamino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate (PubChem CID 108854450) has the molecular formula C14H14ClN3O3 and a molecular weight of 307.74 g/mol. Its IUPAC name is methyl 2-[[(Z)-3-(2-chloroethylamino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[(Z)-3-(2-chloroethylamino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate
PubChem CID108854450
Molecular FormulaC14H14ClN3O3
Molecular Weight307.74 g/mol
Exact Mass307.07
IUPAC Namemethyl 2-[[(Z)-3-(2-chloroethylamino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate
SMILESCOC(=O)c1ccccc1N/C=C(/C#N)C(=O)NCCCl
InChIInChI=1S/C14H14ClN3O3/c1-21-14(20)11-4-2-3-5-12(11)18-9-10(8-16)13(19)17-7-6-15/h2-5,9,18H,6-7H2,1H3,(H,17,19)/b10-9-
InChIKeyUAFVVMGFWQGVPJ-KTKRTIGZSA-N
XLogP1.65
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.74
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[[(Z)-3-(2-chloroethylamino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate 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

methyl 2-[[(Z)-3-(3-chloropropylamino)-2-cyanoprop-2-enoyl]amino]benzoate
CID 108851483
(Z)-N-(2-chloroethyl)-2-cyano-3-(2-nitroanilino)prop-2-enamide
CID 108854356
4-[[(Z)-2-cyano-3-(2-ethoxycarbonylanilino)prop-2-enoyl]amino]butanoic acid
CID 108845815
methyl 2-[[(Z)-3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate
CID 108815785
methyl 2-[[(Z)-3-(5-chloro-2-methylanilino)-2-cyanoprop-2-enoyl]amino]benzoate
CID 108851472
methyl 2-[[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate
CID 108856688
ethyl 2-[[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate
CID 868410
(Z)-N-(3-chloropropyl)-2-cyano-3-(2-cyanoanilino)prop-2-enamide
CID 108854010
methyl 2-[[(E)-2,3-dicyanoprop-1-enyl]amino]benzoate
CID 71231613
(Z)-N-(2-chloroethyl)-2-cyano-3-(3-methoxyanilino)prop-2-enamide
CID 108854494
3-[[(Z)-2-cyano-3-(2-methoxycarbonylanilino)prop-2-enoyl]amino]benzoic acid
CID 108816145
methyl 2-[[(E)-2-cyano-3-oxo-3-(2-phenylethylamino)prop-1-enyl]amino]-4,5-dimethoxybenzoate
CID 7711883

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(Z)-3-(2-chloroethylamino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate?
The IUPAC name of methyl 2-[[(Z)-3-(2-chloroethylamino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate (CID 108854450) is methyl 2-[[(Z)-3-(2-chloroethylamino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[(Z)-3-(2-chloroethylamino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate?
The canonical SMILES for methyl 2-[[(Z)-3-(2-chloroethylamino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate is COC(=O)c1ccccc1N/C=C(/C#N)C(=O)NCCCl.
What is the InChIKey of methyl 2-[[(Z)-3-(2-chloroethylamino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate?
The InChIKey is UAFVVMGFWQGVPJ-KTKRTIGZSA-N. The full InChI is InChI=1S/C14H14ClN3O3/c1-21-14(20)11-4-2-3-5-12(11)18-9-10(8-16)13(19)17-7-6-15/h2-5,9,18H,6-7H2,1H3,(H,17,19)/b10-9-.
What are the key properties of methyl 2-[[(Z)-3-(2-chloroethylamino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate?
methyl 2-[[(Z)-3-(2-chloroethylamino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate has a molecular weight of 307.74 g/mol, XLogP of 1.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(Z)-3-(2-chloroethylamino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate is sourced from PubChem (CID 108854450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).