2-[5-[(Z)-(benzoylhydrazinylidene)methyl]furan-2-yl]-5-nitrobenzoic acid

C19H13N3O6 — CID 126145602

IUPAC2-[5-[(Z)-(benzoylhydrazinylidene)methyl]furan-2-yl]-5-nitrobenzoic acid
SMILESO=C(N/N=C\c1ccc(-c2ccc([N+](=O)[O-])cc2C(=O)O)o1)c1ccccc1
InChIInChI=1S/C19H13N3O6/c23-18(12-4-2-1-3-5-12)21-20-11-14-7-9-17(28-14)15-8-6-13(22(26)27)10-16(15)19(24)25/h1-11H,(H,21,23)(H,24,25)/b20-11-
InChIKeyCMSJQNMWXGARCE-JAIQZWGSSA-N
MW379.33 g/mol
LogP3.32
Rot. Bonds6

About 2-[5-[(Z)-(benzoylhydrazinylidene)methyl]furan-2-yl]-5-nitrobenzoic acid

2-[5-[(Z)-(benzoylhydrazinylidene)methyl]furan-2-yl]-5-nitrobenzoic acid (PubChem CID 126145602) has the molecular formula C19H13N3O6 and a molecular weight of 379.33 g/mol. Its IUPAC name is 2-[5-[(Z)-(benzoylhydrazinylidene)methyl]furan-2-yl]-5-nitrobenzoic acid.

Molecular Properties

Compound Name2-[5-[(Z)-(benzoylhydrazinylidene)methyl]furan-2-yl]-5-nitrobenzoic acid
PubChem CID126145602
Molecular FormulaC19H13N3O6
Molecular Weight379.33 g/mol
Exact Mass379.08
IUPAC Name2-[5-[(Z)-(benzoylhydrazinylidene)methyl]furan-2-yl]-5-nitrobenzoic acid
SMILESO=C(N/N=C\c1ccc(-c2ccc([N+](=O)[O-])cc2C(=O)O)o1)c1ccccc1
InChIInChI=1S/C19H13N3O6/c23-18(12-4-2-1-3-5-12)21-20-11-14-7-9-17(28-14)15-8-6-13(22(26)27)10-16(15)19(24)25/h1-11H,(H,21,23)(H,24,25)/b20-11-
InChIKeyCMSJQNMWXGARCE-JAIQZWGSSA-N
XLogP3.32
TPSA135.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.33
LogP ≤ 53.32
H-Bond Donors ≤ 52
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

N-[(Z)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 7368852
2-[5-[(Z)-[(5-methylfuran-2-carbonyl)hydrazinylidene]methyl]furan-2-yl]-5-nitrobenzoic acid
CID 126047375
N-[(Z)-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 94829872
N-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 50883538
2-[5-[(Z)-[(2-hydroxy-3-nitrobenzoyl)hydrazinylidene]methyl]furan-2-yl]-5-nitrobenzoic acid
CID 126085997
N-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 5333131
2-[5-[(benzoylhydrazinylidene)methyl]furan-2-yl]benzoic acid
CID 50883717
N-[(Z)-[5-(2-chlorophenyl)furan-2-yl]methylideneamino]-4-nitrobenzamide
CID 5433274
N-[(Z)-[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-3-chlorobenzamide
CID 6154396
N-[(E)-[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-2-hydroxy-5-nitrobenzamide
CID 96892341
N-[(Z)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-2-methoxybenzamide
CID 6077231
3-acetamido-N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 4316328

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(Z)-(benzoylhydrazinylidene)methyl]furan-2-yl]-5-nitrobenzoic acid?
The IUPAC name of 2-[5-[(Z)-(benzoylhydrazinylidene)methyl]furan-2-yl]-5-nitrobenzoic acid (CID 126145602) is 2-[5-[(Z)-(benzoylhydrazinylidene)methyl]furan-2-yl]-5-nitrobenzoic acid.
What is the SMILES notation for 2-[5-[(Z)-(benzoylhydrazinylidene)methyl]furan-2-yl]-5-nitrobenzoic acid?
The canonical SMILES for 2-[5-[(Z)-(benzoylhydrazinylidene)methyl]furan-2-yl]-5-nitrobenzoic acid is O=C(N/N=C\c1ccc(-c2ccc([N+](=O)[O-])cc2C(=O)O)o1)c1ccccc1.
What is the InChIKey of 2-[5-[(Z)-(benzoylhydrazinylidene)methyl]furan-2-yl]-5-nitrobenzoic acid?
The InChIKey is CMSJQNMWXGARCE-JAIQZWGSSA-N. The full InChI is InChI=1S/C19H13N3O6/c23-18(12-4-2-1-3-5-12)21-20-11-14-7-9-17(28-14)15-8-6-13(22(26)27)10-16(15)19(24)25/h1-11H,(H,21,23)(H,24,25)/b20-11-.
What are the key properties of 2-[5-[(Z)-(benzoylhydrazinylidene)methyl]furan-2-yl]-5-nitrobenzoic acid?
2-[5-[(Z)-(benzoylhydrazinylidene)methyl]furan-2-yl]-5-nitrobenzoic acid has a molecular weight of 379.33 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(Z)-(benzoylhydrazinylidene)methyl]furan-2-yl]-5-nitrobenzoic acid is sourced from PubChem (CID 126145602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).