4-methoxycarbonyl-2-(2-nitroethylideneamino)benzoic acid

C11H10N2O6 — CID 131844265

IUPAC4-methoxycarbonyl-2-(2-nitroethylideneamino)benzoic acid
SMILESCOC(=O)c1ccc(C(=O)O)c(/N=C/C[N+](=O)[O-])c1
InChIInChI=1S/C11H10N2O6/c1-19-11(16)7-2-3-8(10(14)15)9(6-7)12-4-5-13(17)18/h2-4,6H,5H2,1H3,(H,14,15)/b12-4+
InChIKeyHZRZJQQVUCPWEH-UUILKARUSA-N
MW266.21 g/mol
LogP1.15
Rot. Bonds5

About 4-methoxycarbonyl-2-(2-nitroethylideneamino)benzoic acid

4-methoxycarbonyl-2-(2-nitroethylideneamino)benzoic acid (PubChem CID 131844265) has the molecular formula C11H10N2O6 and a molecular weight of 266.21 g/mol. Its IUPAC name is 4-methoxycarbonyl-2-(2-nitroethylideneamino)benzoic acid.

Molecular Properties

Compound Name4-methoxycarbonyl-2-(2-nitroethylideneamino)benzoic acid
PubChem CID131844265
Molecular FormulaC11H10N2O6
Molecular Weight266.21 g/mol
Exact Mass266.05
IUPAC Name4-methoxycarbonyl-2-(2-nitroethylideneamino)benzoic acid
SMILESCOC(=O)c1ccc(C(=O)O)c(/N=C/C[N+](=O)[O-])c1
InChIInChI=1S/C11H10N2O6/c1-19-11(16)7-2-3-8(10(14)15)9(6-7)12-4-5-13(17)18/h2-4,6H,5H2,1H3,(H,14,15)/b12-4+
InChIKeyHZRZJQQVUCPWEH-UUILKARUSA-N
XLogP1.15
TPSA119.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.21
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

ethane;4-methoxycarbonylphthalic acid
CID 143938031
[5-chloro-2-(2-nitroethylideneamino)phenyl]-(4-chlorophenyl)methanone
CID 54024564
2-acetamido-4-methoxycarbonylbenzoic acid
CID 131862461
methyl 3-(diaminomethylideneamino)-4-methylbenzoate nitrate
CID 122411621
2-methoxycarbonyl-5-nitrobenzoic acid
CID 13221841
methyl 4-[(Z)-3-hydroxy-4-methoxy-4-oxobut-2-en-2-yl]-3-nitrobenzoate
CID 135153701
5-methoxycarbonyl-2-(4-nitrophenyl)sulfanylbenzoic acid
CID 91879370
methyl 4-(1-chloroethenyl)-3-(methylideneamino)benzoate
CID 153330007
methyl 3-[[amino-(4-nitrophenyl)methylidene]amino]-4-methoxybenzoate
CID 69119159
methyl 3,4-bis(methylideneamino)benzoate
CID 123145424
methyl 4-(3-methoxy-3-oxoprop-1-en-2-yl)-3-nitrobenzoate
CID 25216095
dimethyl 2-methylbenzene-1,4-dicarboxylate;ethane
CID 143252882

Frequently Asked Questions

What is the IUPAC name of 4-methoxycarbonyl-2-(2-nitroethylideneamino)benzoic acid?
The IUPAC name of 4-methoxycarbonyl-2-(2-nitroethylideneamino)benzoic acid (CID 131844265) is 4-methoxycarbonyl-2-(2-nitroethylideneamino)benzoic acid.
What is the SMILES notation for 4-methoxycarbonyl-2-(2-nitroethylideneamino)benzoic acid?
The canonical SMILES for 4-methoxycarbonyl-2-(2-nitroethylideneamino)benzoic acid is COC(=O)c1ccc(C(=O)O)c(/N=C/C[N+](=O)[O-])c1.
What is the InChIKey of 4-methoxycarbonyl-2-(2-nitroethylideneamino)benzoic acid?
The InChIKey is HZRZJQQVUCPWEH-UUILKARUSA-N. The full InChI is InChI=1S/C11H10N2O6/c1-19-11(16)7-2-3-8(10(14)15)9(6-7)12-4-5-13(17)18/h2-4,6H,5H2,1H3,(H,14,15)/b12-4+.
What are the key properties of 4-methoxycarbonyl-2-(2-nitroethylideneamino)benzoic acid?
4-methoxycarbonyl-2-(2-nitroethylideneamino)benzoic acid has a molecular weight of 266.21 g/mol, XLogP of 1.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxycarbonyl-2-(2-nitroethylideneamino)benzoic acid is sourced from PubChem (CID 131844265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).