dimethyl 4-amino-6-chlorobenzene-1,3-dicarboxylate

C10H10ClNO4 — CID 10824163

IUPACdimethyl 4-amino-6-chlorobenzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)c(Cl)cc1N
InChIInChI=1S/C10H10ClNO4/c1-15-9(13)5-3-6(10(14)16-2)8(12)4-7(5)11/h3-4H,12H2,1-2H3
InChIKeyKQRFZPRAOOBLCE-UHFFFAOYSA-N
MW243.65 g/mol
LogP1.50
Rot. Bonds2

About dimethyl 4-amino-6-chlorobenzene-1,3-dicarboxylate

dimethyl 4-amino-6-chlorobenzene-1,3-dicarboxylate (PubChem CID 10824163) has the molecular formula C10H10ClNO4 and a molecular weight of 243.65 g/mol. Its IUPAC name is dimethyl 4-amino-6-chlorobenzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-amino-6-chlorobenzene-1,3-dicarboxylate
PubChem CID10824163
Molecular FormulaC10H10ClNO4
Molecular Weight243.65 g/mol
Exact Mass243.03
IUPAC Namedimethyl 4-amino-6-chlorobenzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)c(Cl)cc1N
InChIInChI=1S/C10H10ClNO4/c1-15-9(13)5-3-6(10(14)16-2)8(12)4-7(5)11/h3-4H,12H2,1-2H3
InChIKeyKQRFZPRAOOBLCE-UHFFFAOYSA-N
XLogP1.50
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.65
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-amino-2-chloro-5-iodobenzoate
CID 11839203
methyl 5-amino-2-chlorobenzoate
CID 5200412
methyl 2-amino-4-chloro-5-(1,2-dihydroxy-3-methoxy-3-oxopropyl)benzoate
CID 171865217
methyl 2-amino-5-(3-amino-3-oxoprop-1-enyl)-4-chlorobenzoate
CID 169482798
methyl 4-amino-2-chloro-5-(3-methoxypropyl)benzoate
CID 90219737
methyl 4-amino-2-chloro-5-(3-methoxyprop-1-ynyl)benzoate
CID 90219733
dimethyl 4,5-diaminobenzene-1,2-dicarboxylate
CID 14574480
methyl 2-amino-4-chloro-5-(phenylsulfamoyl)benzoate
CID 154097615
methyl 2-amino-4-chloro-5-(3-sulfanylprop-1-ynyl)benzoate
CID 169487689
methyl 2-amino-5-(3-amino-1,2-dihydroxypropyl)-4-chlorobenzoate
CID 170829177
methyl 2,4-dichloro-5-hydrazinylbenzoate
CID 57422972
methyl 5-bromo-2,4-dichlorobenzoate
CID 75360955

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-amino-6-chlorobenzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 4-amino-6-chlorobenzene-1,3-dicarboxylate (CID 10824163) is dimethyl 4-amino-6-chlorobenzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 4-amino-6-chlorobenzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 4-amino-6-chlorobenzene-1,3-dicarboxylate is COC(=O)c1cc(C(=O)OC)c(Cl)cc1N.
What is the InChIKey of dimethyl 4-amino-6-chlorobenzene-1,3-dicarboxylate?
The InChIKey is KQRFZPRAOOBLCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO4/c1-15-9(13)5-3-6(10(14)16-2)8(12)4-7(5)11/h3-4H,12H2,1-2H3.
What are the key properties of dimethyl 4-amino-6-chlorobenzene-1,3-dicarboxylate?
dimethyl 4-amino-6-chlorobenzene-1,3-dicarboxylate has a molecular weight of 243.65 g/mol, XLogP of 1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-amino-6-chlorobenzene-1,3-dicarboxylate is sourced from PubChem (CID 10824163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).