2-[5-[(Z)-[(2-hydroxy-3-nitrobenzoyl)hydrazinylidene]methyl]furan-2-yl]-5-nitrobenzoic acid

C19H12N4O9 — CID 126085997

IUPAC2-[5-[(Z)-[(2-hydroxy-3-nitrobenzoyl)hydrazinylidene]methyl]furan-2-yl]-5-nitrobenzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])ccc1-c1ccc(/C=N\NC(=O)c2cccc([N+](=O)[O-])c2O)o1
InChIInChI=1S/C19H12N4O9/c24-17-13(2-1-3-15(17)23(30)31)18(25)21-20-9-11-5-7-16(32-11)12-6-4-10(22(28)29)8-14(12)19(26)27/h1-9,24H,(H,21,25)(H,26,27)/b20-9-
InChIKeyLLNQRKXLWOKGEO-UKWGHVSLSA-N
MW440.32 g/mol
LogP2.93
Rot. Bonds7

About 2-[5-[(Z)-[(2-hydroxy-3-nitrobenzoyl)hydrazinylidene]methyl]furan-2-yl]-5-nitrobenzoic acid

2-[5-[(Z)-[(2-hydroxy-3-nitrobenzoyl)hydrazinylidene]methyl]furan-2-yl]-5-nitrobenzoic acid (PubChem CID 126085997) has the molecular formula C19H12N4O9 and a molecular weight of 440.32 g/mol. Its IUPAC name is 2-[5-[(Z)-[(2-hydroxy-3-nitrobenzoyl)hydrazinylidene]methyl]furan-2-yl]-5-nitrobenzoic acid.

Molecular Properties

Compound Name2-[5-[(Z)-[(2-hydroxy-3-nitrobenzoyl)hydrazinylidene]methyl]furan-2-yl]-5-nitrobenzoic acid
PubChem CID126085997
Molecular FormulaC19H12N4O9
Molecular Weight440.32 g/mol
Exact Mass440.06
IUPAC Name2-[5-[(Z)-[(2-hydroxy-3-nitrobenzoyl)hydrazinylidene]methyl]furan-2-yl]-5-nitrobenzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])ccc1-c1ccc(/C=N\NC(=O)c2cccc([N+](=O)[O-])c2O)o1
InChIInChI=1S/C19H12N4O9/c24-17-13(2-1-3-15(17)23(30)31)18(25)21-20-9-11-5-7-16(32-11)12-6-4-10(22(28)29)8-14(12)19(26)27/h1-9,24H,(H,21,25)(H,26,27)/b20-9-
InChIKeyLLNQRKXLWOKGEO-UKWGHVSLSA-N
XLogP2.93
TPSA198.41 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.32
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

2-[5-[(Z)-(benzoylhydrazinylidene)methyl]furan-2-yl]-5-nitrobenzoic acid
CID 126145602
2-[5-[(Z)-[(5-methylfuran-2-carbonyl)hydrazinylidene]methyl]furan-2-yl]-5-nitrobenzoic acid
CID 126047375
N-[(Z)-[5-(5-chloro-2-methoxyphenyl)furan-2-yl]methylideneamino]-2-hydroxy-3-nitrobenzamide
CID 126091189
N-[(E)-[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-2-hydroxy-5-nitrobenzamide
CID 96892341
2-hydroxy-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-3-nitrobenzamide
CID 137026862
2-chloro-5-[5-[(Z)-[(2-hydroxy-5-nitrobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 126053844
1-hydroxy-N-[(E)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]naphthalene-2-carboxamide
CID 5341086
2-chloro-4-[5-[(Z)-[(2-hydroxy-5-nitrobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 126050897
N-[(Z)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 7368852
N-[(E)-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-2-methylbenzamide
CID 19060930
N-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide
CID 4036046
2-methyl-N-[(Z)-[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 126171058

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(Z)-[(2-hydroxy-3-nitrobenzoyl)hydrazinylidene]methyl]furan-2-yl]-5-nitrobenzoic acid?
The IUPAC name of 2-[5-[(Z)-[(2-hydroxy-3-nitrobenzoyl)hydrazinylidene]methyl]furan-2-yl]-5-nitrobenzoic acid (CID 126085997) is 2-[5-[(Z)-[(2-hydroxy-3-nitrobenzoyl)hydrazinylidene]methyl]furan-2-yl]-5-nitrobenzoic acid.
What is the SMILES notation for 2-[5-[(Z)-[(2-hydroxy-3-nitrobenzoyl)hydrazinylidene]methyl]furan-2-yl]-5-nitrobenzoic acid?
The canonical SMILES for 2-[5-[(Z)-[(2-hydroxy-3-nitrobenzoyl)hydrazinylidene]methyl]furan-2-yl]-5-nitrobenzoic acid is O=C(O)c1cc([N+](=O)[O-])ccc1-c1ccc(/C=N\NC(=O)c2cccc([N+](=O)[O-])c2O)o1.
What is the InChIKey of 2-[5-[(Z)-[(2-hydroxy-3-nitrobenzoyl)hydrazinylidene]methyl]furan-2-yl]-5-nitrobenzoic acid?
The InChIKey is LLNQRKXLWOKGEO-UKWGHVSLSA-N. The full InChI is InChI=1S/C19H12N4O9/c24-17-13(2-1-3-15(17)23(30)31)18(25)21-20-9-11-5-7-16(32-11)12-6-4-10(22(28)29)8-14(12)19(26)27/h1-9,24H,(H,21,25)(H,26,27)/b20-9-.
What are the key properties of 2-[5-[(Z)-[(2-hydroxy-3-nitrobenzoyl)hydrazinylidene]methyl]furan-2-yl]-5-nitrobenzoic acid?
2-[5-[(Z)-[(2-hydroxy-3-nitrobenzoyl)hydrazinylidene]methyl]furan-2-yl]-5-nitrobenzoic acid has a molecular weight of 440.32 g/mol, XLogP of 2.93, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(Z)-[(2-hydroxy-3-nitrobenzoyl)hydrazinylidene]methyl]furan-2-yl]-5-nitrobenzoic acid is sourced from PubChem (CID 126085997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).