2-hydroxy-5-[2-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]benzoic acid

C19H15N3O7 — CID 50885197

IUPAC2-hydroxy-5-[2-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]benzoic acid
SMILESCOc1cc([N+](=O)[O-])ccc1-c1ccc(C=NNc2ccc(O)c(C(=O)O)c2)o1
InChIInChI=1S/C19H15N3O7/c1-28-18-9-12(22(26)27)3-5-14(18)17-7-4-13(29-17)10-20-21-11-2-6-16(23)15(8-11)19(24)25/h2-10,21,23H,1H3,(H,24,25)
InChIKeyPCMJZXIXMRALLK-UHFFFAOYSA-N
MW397.34 g/mol
LogP3.71
Rot. Bonds7

About 2-hydroxy-5-[2-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]benzoic acid

2-hydroxy-5-[2-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]benzoic acid (PubChem CID 50885197) has the molecular formula C19H15N3O7 and a molecular weight of 397.34 g/mol. Its IUPAC name is 2-hydroxy-5-[2-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-5-[2-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]benzoic acid
PubChem CID50885197
Molecular FormulaC19H15N3O7
Molecular Weight397.34 g/mol
Exact Mass397.09
IUPAC Name2-hydroxy-5-[2-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]benzoic acid
SMILESCOc1cc([N+](=O)[O-])ccc1-c1ccc(C=NNc2ccc(O)c(C(=O)O)c2)o1
InChIInChI=1S/C19H15N3O7/c1-28-18-9-12(22(26)27)3-5-14(18)17-7-4-13(29-17)10-20-21-11-2-6-16(23)15(8-11)19(24)25/h2-10,21,23H,1H3,(H,24,25)
InChIKeyPCMJZXIXMRALLK-UHFFFAOYSA-N
XLogP3.71
TPSA147.43 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.34
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'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-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 886623
N-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 50883538
N-[(Z)-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 94829872
tert-butyl N-[(E)-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]carbamate
CID 6883311
N-[(E)-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-2-methylbenzamide
CID 19060930
2-amino-N-[(E)-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 75123915
N-[(Z)-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-2-(4-methylphenyl)acetamide
CID 126364062
5-(2-methoxy-4-nitrophenyl)furan-2-carboxylic acid
CID 960532
N-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 3436539
N-[(Z)-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-1-(2-methoxyphenyl)methanamine
CID 29147688
N-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-1,3-benzothiazol-2-amine
CID 3123698
5-tert-butyl-N-[(Z)-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-1H-pyrazole-3-carboxamide
CID 5457793

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-[2-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]benzoic acid?
The IUPAC name of 2-hydroxy-5-[2-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]benzoic acid (CID 50885197) is 2-hydroxy-5-[2-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]benzoic acid.
What is the SMILES notation for 2-hydroxy-5-[2-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]benzoic acid?
The canonical SMILES for 2-hydroxy-5-[2-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]benzoic acid is COc1cc([N+](=O)[O-])ccc1-c1ccc(C=NNc2ccc(O)c(C(=O)O)c2)o1.
What is the InChIKey of 2-hydroxy-5-[2-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]benzoic acid?
The InChIKey is PCMJZXIXMRALLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O7/c1-28-18-9-12(22(26)27)3-5-14(18)17-7-4-13(29-17)10-20-21-11-2-6-16(23)15(8-11)19(24)25/h2-10,21,23H,1H3,(H,24,25).
What are the key properties of 2-hydroxy-5-[2-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]benzoic acid?
2-hydroxy-5-[2-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]benzoic acid has a molecular weight of 397.34 g/mol, XLogP of 3.71, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-[2-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]benzoic acid is sourced from PubChem (CID 50885197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).