ethyl 2-chloro-4-(dimethylaminomethylideneamino)benzoate

C12H15ClN2O2 — CID 140840681

IUPACethyl 2-chloro-4-(dimethylaminomethylideneamino)benzoate
SMILESCCOC(=O)c1ccc(/N=C/N(C)C)cc1Cl
InChIInChI=1S/C12H15ClN2O2/c1-4-17-12(16)10-6-5-9(7-11(10)13)14-8-15(2)3/h5-8H,4H2,1-3H3/b14-8+
InChIKeyDWHUKWFCMVNRTM-RIYZIHGNSA-N
MW254.72 g/mol
LogP2.74
Rot. Bonds4

About ethyl 2-chloro-4-(dimethylaminomethylideneamino)benzoate

ethyl 2-chloro-4-(dimethylaminomethylideneamino)benzoate (PubChem CID 140840681) has the molecular formula C12H15ClN2O2 and a molecular weight of 254.72 g/mol. Its IUPAC name is ethyl 2-chloro-4-(dimethylaminomethylideneamino)benzoate.

Molecular Properties

Compound Nameethyl 2-chloro-4-(dimethylaminomethylideneamino)benzoate
PubChem CID140840681
Molecular FormulaC12H15ClN2O2
Molecular Weight254.72 g/mol
Exact Mass254.08
IUPAC Nameethyl 2-chloro-4-(dimethylaminomethylideneamino)benzoate
SMILESCCOC(=O)c1ccc(/N=C/N(C)C)cc1Cl
InChIInChI=1S/C12H15ClN2O2/c1-4-17-12(16)10-6-5-9(7-11(10)13)14-8-15(2)3/h5-8H,4H2,1-3H3/b14-8+
InChIKeyDWHUKWFCMVNRTM-RIYZIHGNSA-N
XLogP2.74
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.72
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze ethyl 2-chloro-4-(dimethylaminomethylideneamino)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

ethyl 2-chloro-4-isocyanatobenzoate
CID 19852548
ethyl 2-chloro-4-methanehydrazonoylbenzoate
CID 168530988
ethyl 2-[4-(dimethylaminomethylideneamino)phenyl]acetate
CID 162718722
ethyl 2-chloro-4-propan-2-yloxybenzoate
CID 82551782
diethyl 4,5-dichlorobenzene-1,2-dicarboxylate
CID 10517655
ethyl 2-chloro-4,5-dimethylbenzoate
CID 82550536
ethyl 2-chloro-4-propoxybenzoate
CID 82551799
ethyl 4-(2-bromoethyl)-2-chlorobenzoate
CID 174282952
ethyl 3-chloro-4-propanoylbenzoate
CID 134642129
ethyl 2-chloro-4-(propylamino)benzoate
CID 154119419
diethyl 4-chlorobenzene-1,2-dicarboxylate
CID 14910056
ethyl 2-chloro-4,5-dihydroxybenzoate
CID 54196354

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-4-(dimethylaminomethylideneamino)benzoate?
The IUPAC name of ethyl 2-chloro-4-(dimethylaminomethylideneamino)benzoate (CID 140840681) is ethyl 2-chloro-4-(dimethylaminomethylideneamino)benzoate.
What is the SMILES notation for ethyl 2-chloro-4-(dimethylaminomethylideneamino)benzoate?
The canonical SMILES for ethyl 2-chloro-4-(dimethylaminomethylideneamino)benzoate is CCOC(=O)c1ccc(/N=C/N(C)C)cc1Cl.
What is the InChIKey of ethyl 2-chloro-4-(dimethylaminomethylideneamino)benzoate?
The InChIKey is DWHUKWFCMVNRTM-RIYZIHGNSA-N. The full InChI is InChI=1S/C12H15ClN2O2/c1-4-17-12(16)10-6-5-9(7-11(10)13)14-8-15(2)3/h5-8H,4H2,1-3H3/b14-8+.
What are the key properties of ethyl 2-chloro-4-(dimethylaminomethylideneamino)benzoate?
ethyl 2-chloro-4-(dimethylaminomethylideneamino)benzoate has a molecular weight of 254.72 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-4-(dimethylaminomethylideneamino)benzoate is sourced from PubChem (CID 140840681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).