methyl 4-(dichloromethylideneamino)benzoate

C9H7Cl2NO2 — CID 86178870

IUPACmethyl 4-(dichloromethylideneamino)benzoate
SMILESCOC(=O)c1ccc(N=C(Cl)Cl)cc1
InChIInChI=1S/C9H7Cl2NO2/c1-14-8(13)6-2-4-7(5-3-6)12-9(10)11/h2-5H,1H3
InChIKeyYXMRSVFMIHXXAH-UHFFFAOYSA-N
MW232.07 g/mol
LogP2.94
Rot. Bonds2

About methyl 4-(dichloromethylideneamino)benzoate

methyl 4-(dichloromethylideneamino)benzoate (PubChem CID 86178870) has the molecular formula C9H7Cl2NO2 and a molecular weight of 232.07 g/mol. Its IUPAC name is methyl 4-(dichloromethylideneamino)benzoate.

Molecular Properties

Compound Namemethyl 4-(dichloromethylideneamino)benzoate
PubChem CID86178870
Molecular FormulaC9H7Cl2NO2
Molecular Weight232.07 g/mol
Exact Mass230.99
IUPAC Namemethyl 4-(dichloromethylideneamino)benzoate
SMILESCOC(=O)c1ccc(N=C(Cl)Cl)cc1
InChIInChI=1S/C9H7Cl2NO2/c1-14-8(13)6-2-4-7(5-3-6)12-9(10)11/h2-5H,1H3
InChIKeyYXMRSVFMIHXXAH-UHFFFAOYSA-N
XLogP2.94
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.07
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(2-chloro-2-oxoacetyl)benzoate
CID 139757358
methyl 4-[[amino-(diaminomethylideneamino)methylidene]amino]benzoate
CID 168600995
methyl 4-(sulfinylamino)benzoate
CID 13212869
methyl 4-[[amino-(cyanoamino)methylidene]amino]benzoate
CID 142011406
methyl 4-hydroxybenzoate;oxalyl dichloride
CID 174433291
dimethyl benzene-1,4-dicarboxylate;urea
CID 138489958
methyl 4-[[(E)-3,4-diamino-4-phenylbut-3-en-2-ylidene]amino]benzoate
CID 145494403
methyl 4-methylbenzoate
CID 91113291
dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol
CID 19938676
methyl 4-methylbenzoate
CID 7455
iron;methyl 4-(4-methoxycarbonylphenyl)benzoate
CID 159353152
methyl 4-[[phenyl(phenyldiazenyl)methylidene]amino]benzoate
CID 20833878

Frequently Asked Questions

What is the IUPAC name of methyl 4-(dichloromethylideneamino)benzoate?
The IUPAC name of methyl 4-(dichloromethylideneamino)benzoate (CID 86178870) is methyl 4-(dichloromethylideneamino)benzoate.
What is the SMILES notation for methyl 4-(dichloromethylideneamino)benzoate?
The canonical SMILES for methyl 4-(dichloromethylideneamino)benzoate is COC(=O)c1ccc(N=C(Cl)Cl)cc1.
What is the InChIKey of methyl 4-(dichloromethylideneamino)benzoate?
The InChIKey is YXMRSVFMIHXXAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Cl2NO2/c1-14-8(13)6-2-4-7(5-3-6)12-9(10)11/h2-5H,1H3.
What are the key properties of methyl 4-(dichloromethylideneamino)benzoate?
methyl 4-(dichloromethylideneamino)benzoate has a molecular weight of 232.07 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(dichloromethylideneamino)benzoate is sourced from PubChem (CID 86178870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).