1-(2,6-dichloro-4-nitroanilino)-1-hydroxy-5-methoxy-3-methoxycarbonyl-4,5-dioxopent-1-en-2-olate

C14H11Cl2N2O9- — CID 135720649

IUPAC1-(2,6-dichloro-4-nitroanilino)-1-hydroxy-5-methoxy-3-methoxycarbonyl-4,5-dioxopent-1-en-2-olate
SMILESCOC(=O)C(=O)C(C(=O)OC)C([O-])=C(O)Nc1c(Cl)cc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C14H12Cl2N2O9/c1-26-13(22)8(11(20)14(23)27-2)10(19)12(21)17-9-6(15)3-5(18(24)25)4-7(9)16/h3-4,8,17,19,21H,1-2H3/p-1
InChIKeyWZLZBTMUNGYHHF-UHFFFAOYSA-M
MW422.15 g/mol
LogP0.93
Rot. Bonds7

About 1-(2,6-dichloro-4-nitroanilino)-1-hydroxy-5-methoxy-3-methoxycarbonyl-4,5-dioxopent-1-en-2-olate

1-(2,6-dichloro-4-nitroanilino)-1-hydroxy-5-methoxy-3-methoxycarbonyl-4,5-dioxopent-1-en-2-olate (PubChem CID 135720649) has the molecular formula C14H11Cl2N2O9- and a molecular weight of 422.15 g/mol. Its IUPAC name is 1-(2,6-dichloro-4-nitroanilino)-1-hydroxy-5-methoxy-3-methoxycarbonyl-4,5-dioxopent-1-en-2-olate.

Molecular Properties

Compound Name1-(2,6-dichloro-4-nitroanilino)-1-hydroxy-5-methoxy-3-methoxycarbonyl-4,5-dioxopent-1-en-2-olate
PubChem CID135720649
Molecular FormulaC14H11Cl2N2O9-
Molecular Weight422.15 g/mol
Exact Mass420.98
IUPAC Name1-(2,6-dichloro-4-nitroanilino)-1-hydroxy-5-methoxy-3-methoxycarbonyl-4,5-dioxopent-1-en-2-olate
SMILESCOC(=O)C(=O)C(C(=O)OC)C([O-])=C(O)Nc1c(Cl)cc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C14H12Cl2N2O9/c1-26-13(22)8(11(20)14(23)27-2)10(19)12(21)17-9-6(15)3-5(18(24)25)4-7(9)16/h3-4,8,17,19,21H,1-2H3/p-1
InChIKeyWZLZBTMUNGYHHF-UHFFFAOYSA-M
XLogP0.93
TPSA168.13 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.15
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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

N-[(2,6-dichloro-4-nitrophenyl)carbamoyl]acetamide
CID 16640841
methyl N-(2-chloro-4-nitrophenyl)carbamate
CID 5055099
2,6-dichloro-4-nitro-N-propan-2-ylaniline
CID 13358260
3-(2,6-dichloro-4-nitroanilino)butanamide
CID 104917716
3,5-dinitro-N-(2,4,6-trichlorophenyl)benzamide
CID 3457149
methyl (2R)-2-[(3,5-dinitrobenzoyl)amino]propanoate
CID 14178530
3-(2,6-dichloro-4-nitroanilino)pentanoic acid
CID 106891196
3-chloro-2-(3-methylbutan-2-ylamino)-5-nitrobenzoic acid
CID 107190010
3-chloro-2-[(2-hydroxy-3-methoxypropyl)amino]-5-nitrobenzoic acid
CID 107190798
2-(2,6-dichloro-4-nitroanilino)-N-(2-methoxyethyl)propanamide
CID 106891666
3-chloro-2-[(4-hydroxy-2-methylbutan-2-yl)amino]-5-nitrobenzoic acid
CID 107191304
methyl 4-(2,6-dichloro-4-nitrophenoxy)-2-(methylamino)butanoate
CID 63035666

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dichloro-4-nitroanilino)-1-hydroxy-5-methoxy-3-methoxycarbonyl-4,5-dioxopent-1-en-2-olate?
The IUPAC name of 1-(2,6-dichloro-4-nitroanilino)-1-hydroxy-5-methoxy-3-methoxycarbonyl-4,5-dioxopent-1-en-2-olate (CID 135720649) is 1-(2,6-dichloro-4-nitroanilino)-1-hydroxy-5-methoxy-3-methoxycarbonyl-4,5-dioxopent-1-en-2-olate.
What is the SMILES notation for 1-(2,6-dichloro-4-nitroanilino)-1-hydroxy-5-methoxy-3-methoxycarbonyl-4,5-dioxopent-1-en-2-olate?
The canonical SMILES for 1-(2,6-dichloro-4-nitroanilino)-1-hydroxy-5-methoxy-3-methoxycarbonyl-4,5-dioxopent-1-en-2-olate is COC(=O)C(=O)C(C(=O)OC)C([O-])=C(O)Nc1c(Cl)cc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 1-(2,6-dichloro-4-nitroanilino)-1-hydroxy-5-methoxy-3-methoxycarbonyl-4,5-dioxopent-1-en-2-olate?
The InChIKey is WZLZBTMUNGYHHF-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H12Cl2N2O9/c1-26-13(22)8(11(20)14(23)27-2)10(19)12(21)17-9-6(15)3-5(18(24)25)4-7(9)16/h3-4,8,17,19,21H,1-2H3/p-1.
What are the key properties of 1-(2,6-dichloro-4-nitroanilino)-1-hydroxy-5-methoxy-3-methoxycarbonyl-4,5-dioxopent-1-en-2-olate?
1-(2,6-dichloro-4-nitroanilino)-1-hydroxy-5-methoxy-3-methoxycarbonyl-4,5-dioxopent-1-en-2-olate has a molecular weight of 422.15 g/mol, XLogP of 0.93, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dichloro-4-nitroanilino)-1-hydroxy-5-methoxy-3-methoxycarbonyl-4,5-dioxopent-1-en-2-olate is sourced from PubChem (CID 135720649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).