methyl 4-chloro-5-nitro-2,3-dioxo-1H-indole-7-carboxylate

C10H5ClN2O6 — CID 73426426

IUPACmethyl 4-chloro-5-nitro-2,3-dioxo-1H-indole-7-carboxylate
SMILESCOC(=O)c1cc([N+](=O)[O-])c(Cl)c2c1NC(=O)C2=O
InChIInChI=1S/C10H5ClN2O6/c1-19-10(16)3-2-4(13(17)18)6(11)5-7(3)12-9(15)8(5)14/h2H,1H3,(H,12,14,15)
InChIKeyMZPVWUGLLPMYHO-UHFFFAOYSA-N
MW284.61 g/mol
LogP1.17
Rot. Bonds2

About methyl 4-chloro-5-nitro-2,3-dioxo-1H-indole-7-carboxylate

methyl 4-chloro-5-nitro-2,3-dioxo-1H-indole-7-carboxylate (PubChem CID 73426426) has the molecular formula C10H5ClN2O6 and a molecular weight of 284.61 g/mol. Its IUPAC name is methyl 4-chloro-5-nitro-2,3-dioxo-1H-indole-7-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-5-nitro-2,3-dioxo-1H-indole-7-carboxylate
PubChem CID73426426
Molecular FormulaC10H5ClN2O6
Molecular Weight284.61 g/mol
Exact Mass283.98
IUPAC Namemethyl 4-chloro-5-nitro-2,3-dioxo-1H-indole-7-carboxylate
SMILESCOC(=O)c1cc([N+](=O)[O-])c(Cl)c2c1NC(=O)C2=O
InChIInChI=1S/C10H5ClN2O6/c1-19-10(16)3-2-4(13(17)18)6(11)5-7(3)12-9(15)8(5)14/h2H,1H3,(H,12,14,15)
InChIKeyMZPVWUGLLPMYHO-UHFFFAOYSA-N
XLogP1.17
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.61
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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CID 165357884
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methyl 4-chloro-5-nitro-2-(trifluoromethyl)benzoate
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methyl 4-chloro-3-nitro-5-sulfamoylbenzoate
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methyl 5-chloro-4-chlorosulfonyl-2-nitrobenzoate
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methyl 4-anilino-2,3-difluoro-5-nitrobenzoate
CID 87891474
methyl 2-chlorosulfonyl-4-methoxy-5-nitrobenzoate
CID 167459516
methyl 4-fluoro-2-formyl-5-nitrobenzoate
CID 171010714
methyl 2-chloro-3-(methylsulfanylmethyl)-4-nitrobenzoate
CID 175347060
ethane;methyl 4-hydroxy-2-methyl-5-nitrobenzoate
CID 143821268
methyl 5-[(3-methoxycarbonyl-4-nitrophenyl)disulfanyl]-2-nitrobenzoate
CID 15006931

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-5-nitro-2,3-dioxo-1H-indole-7-carboxylate?
The IUPAC name of methyl 4-chloro-5-nitro-2,3-dioxo-1H-indole-7-carboxylate (CID 73426426) is methyl 4-chloro-5-nitro-2,3-dioxo-1H-indole-7-carboxylate.
What is the SMILES notation for methyl 4-chloro-5-nitro-2,3-dioxo-1H-indole-7-carboxylate?
The canonical SMILES for methyl 4-chloro-5-nitro-2,3-dioxo-1H-indole-7-carboxylate is COC(=O)c1cc([N+](=O)[O-])c(Cl)c2c1NC(=O)C2=O.
What is the InChIKey of methyl 4-chloro-5-nitro-2,3-dioxo-1H-indole-7-carboxylate?
The InChIKey is MZPVWUGLLPMYHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5ClN2O6/c1-19-10(16)3-2-4(13(17)18)6(11)5-7(3)12-9(15)8(5)14/h2H,1H3,(H,12,14,15).
What are the key properties of methyl 4-chloro-5-nitro-2,3-dioxo-1H-indole-7-carboxylate?
methyl 4-chloro-5-nitro-2,3-dioxo-1H-indole-7-carboxylate has a molecular weight of 284.61 g/mol, XLogP of 1.17, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-5-nitro-2,3-dioxo-1H-indole-7-carboxylate is sourced from PubChem (CID 73426426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).