dimethyl 2-[[2-(2-chloro-5-nitroanilino)-2-oxoacetyl]amino]benzene-1,4-dicarboxylate

C18H14ClN3O8 — CID 108513485

IUPACdimethyl 2-[[2-(2-chloro-5-nitroanilino)-2-oxoacetyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)C(=O)Nc2cc([N+](=O)[O-])ccc2Cl)c1
InChIInChI=1S/C18H14ClN3O8/c1-29-17(25)9-3-5-11(18(26)30-2)13(7-9)20-15(23)16(24)21-14-8-10(22(27)28)4-6-12(14)19/h3-8H,1-2H3,(H,20,23)(H,21,24)
InChIKeyQBEQVVZSJYCJCR-UHFFFAOYSA-N
MW435.78 g/mol
LogP2.40
Rot. Bonds5

About dimethyl 2-[[2-(2-chloro-5-nitroanilino)-2-oxoacetyl]amino]benzene-1,4-dicarboxylate

dimethyl 2-[[2-(2-chloro-5-nitroanilino)-2-oxoacetyl]amino]benzene-1,4-dicarboxylate (PubChem CID 108513485) has the molecular formula C18H14ClN3O8 and a molecular weight of 435.78 g/mol. Its IUPAC name is dimethyl 2-[[2-(2-chloro-5-nitroanilino)-2-oxoacetyl]amino]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[[2-(2-chloro-5-nitroanilino)-2-oxoacetyl]amino]benzene-1,4-dicarboxylate
PubChem CID108513485
Molecular FormulaC18H14ClN3O8
Molecular Weight435.78 g/mol
Exact Mass435.05
IUPAC Namedimethyl 2-[[2-(2-chloro-5-nitroanilino)-2-oxoacetyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)C(=O)Nc2cc([N+](=O)[O-])ccc2Cl)c1
InChIInChI=1S/C18H14ClN3O8/c1-29-17(25)9-3-5-11(18(26)30-2)13(7-9)20-15(23)16(24)21-14-8-10(22(27)28)4-6-12(14)19/h3-8H,1-2H3,(H,20,23)(H,21,24)
InChIKeyQBEQVVZSJYCJCR-UHFFFAOYSA-N
XLogP2.40
TPSA153.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.78
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-[(2,4-dinitrobenzoyl)amino]benzene-1,4-dicarboxylate
CID 3325308
methyl 4-chloro-3-[[2-(2-chloroanilino)-2-oxoacetyl]amino]benzoate
CID 108987050
methyl 4-nitro-2-[[4-(trifluoromethyl)benzoyl]amino]benzoate
CID 69206811
N'-(2-chloro-5-nitrophenyl)-N-(3-methoxyphenyl)oxamide
CID 108513447
N'-(2-chloro-5-nitrophenyl)-N-(3-methoxypropyl)oxamide
CID 108506355
dimethyl 2-[2-(4-nitrophenyl)sulfanylpropanoylamino]benzene-1,4-dicarboxylate
CID 55360007
dimethyl 2-[(2,5-dichlorobenzoyl)amino]benzene-1,4-dicarboxylate
CID 1279607
dimethyl 2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzene-1,4-dicarboxylate
CID 1371219
N-(2-chloro-5-nitrophenyl)-4-ethylbenzamide
CID 17102145
4-chloro-N-(2-chloro-5-nitrophenyl)benzamide
CID 720125
methyl 3-(2-chloro-4-nitrobenzoyl)-4-methoxybenzoate
CID 67314034
methyl 4-chloro-3-[[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]benzoate
CID 21371778

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[2-(2-chloro-5-nitroanilino)-2-oxoacetyl]amino]benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[[2-(2-chloro-5-nitroanilino)-2-oxoacetyl]amino]benzene-1,4-dicarboxylate (CID 108513485) is dimethyl 2-[[2-(2-chloro-5-nitroanilino)-2-oxoacetyl]amino]benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[[2-(2-chloro-5-nitroanilino)-2-oxoacetyl]amino]benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[[2-(2-chloro-5-nitroanilino)-2-oxoacetyl]amino]benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(NC(=O)C(=O)Nc2cc([N+](=O)[O-])ccc2Cl)c1.
What is the InChIKey of dimethyl 2-[[2-(2-chloro-5-nitroanilino)-2-oxoacetyl]amino]benzene-1,4-dicarboxylate?
The InChIKey is QBEQVVZSJYCJCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3O8/c1-29-17(25)9-3-5-11(18(26)30-2)13(7-9)20-15(23)16(24)21-14-8-10(22(27)28)4-6-12(14)19/h3-8H,1-2H3,(H,20,23)(H,21,24).
What are the key properties of dimethyl 2-[[2-(2-chloro-5-nitroanilino)-2-oxoacetyl]amino]benzene-1,4-dicarboxylate?
dimethyl 2-[[2-(2-chloro-5-nitroanilino)-2-oxoacetyl]amino]benzene-1,4-dicarboxylate has a molecular weight of 435.78 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[2-(2-chloro-5-nitroanilino)-2-oxoacetyl]amino]benzene-1,4-dicarboxylate is sourced from PubChem (CID 108513485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).