methyl 2-[[(Z)-3-(2-chlorophenyl)-2-cyanoprop-1-enyl]amino]acetate

C13H13ClN2O2 — CID 10106887

IUPACmethyl 2-[[(Z)-3-(2-chlorophenyl)-2-cyanoprop-1-enyl]amino]acetate
SMILESCOC(=O)CN/C=C(\C#N)Cc1ccccc1Cl
InChIInChI=1S/C13H13ClN2O2/c1-18-13(17)9-16-8-10(7-15)6-11-4-2-3-5-12(11)14/h2-5,8,16H,6,9H2,1H3/b10-8-
InChIKeyCTKXILYGKCHKFP-NTMALXAHSA-N
MW264.71 g/mol
LogP2.05
Rot. Bonds5

About methyl 2-[[(Z)-3-(2-chlorophenyl)-2-cyanoprop-1-enyl]amino]acetate

methyl 2-[[(Z)-3-(2-chlorophenyl)-2-cyanoprop-1-enyl]amino]acetate (PubChem CID 10106887) has the molecular formula C13H13ClN2O2 and a molecular weight of 264.71 g/mol. Its IUPAC name is methyl 2-[[(Z)-3-(2-chlorophenyl)-2-cyanoprop-1-enyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(Z)-3-(2-chlorophenyl)-2-cyanoprop-1-enyl]amino]acetate
PubChem CID10106887
Molecular FormulaC13H13ClN2O2
Molecular Weight264.71 g/mol
Exact Mass264.07
IUPAC Namemethyl 2-[[(Z)-3-(2-chlorophenyl)-2-cyanoprop-1-enyl]amino]acetate
SMILESCOC(=O)CN/C=C(\C#N)Cc1ccccc1Cl
InChIInChI=1S/C13H13ClN2O2/c1-18-13(17)9-16-8-10(7-15)6-11-4-2-3-5-12(11)14/h2-5,8,16H,6,9H2,1H3/b10-8-
InChIKeyCTKXILYGKCHKFP-NTMALXAHSA-N
XLogP2.05
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.71
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[(Z)-3-[(2-chlorophenyl)methylamino]-2-cyano-3-oxoprop-1-enyl]amino]acetate
CID 108836093
(Z)-3-[(2-chlorophenyl)methylamino]-2-cyano-N-(2-methoxyethyl)prop-2-enamide
CID 108833231
methyl 2-[[(Z)-3-(5-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]amino]acetate
CID 108850212
methyl 3-amino-4-(2-chlorophenyl)butanoate
CID 168922747
3-[[(Z)-2-cyano-3-[(2-methoxy-2-oxoethyl)amino]prop-2-enoyl]amino]benzenesulfonic acid
CID 108819729
methyl 2-[(3-chloro-2-fluorophenyl)methyl-(2-methoxy-2-oxoethyl)amino]acetate
CID 103885183
2-[(2-chlorophenyl)methyl-methylamino]prop-2-enenitrile
CID 83701832
methyl 3-[2-[(2-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enoate
CID 4778396
(Z)-3-[(2-chlorophenyl)methylamino]-2-cyano-N,N-bis(2-hydroxyethyl)prop-2-enamide
CID 108844347
(Z)-N-(3-chloro-4-methoxyphenyl)-3-[2-(2-chlorophenyl)ethylamino]-2-cyanoprop-2-enamide
CID 108826083
(Z)-3-[2-(2-chlorophenyl)ethylamino]-2-cyano-N-(2,6-diethylphenyl)prop-2-enamide
CID 108849482
(2-chlorophenyl)methyl 2-(prop-2-ynylamino)acetate
CID 79274047

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(Z)-3-(2-chlorophenyl)-2-cyanoprop-1-enyl]amino]acetate?
The IUPAC name of methyl 2-[[(Z)-3-(2-chlorophenyl)-2-cyanoprop-1-enyl]amino]acetate (CID 10106887) is methyl 2-[[(Z)-3-(2-chlorophenyl)-2-cyanoprop-1-enyl]amino]acetate.
What is the SMILES notation for methyl 2-[[(Z)-3-(2-chlorophenyl)-2-cyanoprop-1-enyl]amino]acetate?
The canonical SMILES for methyl 2-[[(Z)-3-(2-chlorophenyl)-2-cyanoprop-1-enyl]amino]acetate is COC(=O)CN/C=C(\C#N)Cc1ccccc1Cl.
What is the InChIKey of methyl 2-[[(Z)-3-(2-chlorophenyl)-2-cyanoprop-1-enyl]amino]acetate?
The InChIKey is CTKXILYGKCHKFP-NTMALXAHSA-N. The full InChI is InChI=1S/C13H13ClN2O2/c1-18-13(17)9-16-8-10(7-15)6-11-4-2-3-5-12(11)14/h2-5,8,16H,6,9H2,1H3/b10-8-.
What are the key properties of methyl 2-[[(Z)-3-(2-chlorophenyl)-2-cyanoprop-1-enyl]amino]acetate?
methyl 2-[[(Z)-3-(2-chlorophenyl)-2-cyanoprop-1-enyl]amino]acetate has a molecular weight of 264.71 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(Z)-3-(2-chlorophenyl)-2-cyanoprop-1-enyl]amino]acetate is sourced from PubChem (CID 10106887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).