4-methyl-3-[5-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid

C18H14N4O5 — CID 126103601

IUPAC4-methyl-3-[5-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
SMILESCc1ccc(C(=O)O)cc1-c1ccc(/C=N\Nc2ncccc2[N+](=O)[O-])o1
InChIInChI=1S/C18H14N4O5/c1-11-4-5-12(18(23)24)9-14(11)16-7-6-13(27-16)10-20-21-17-15(22(25)26)3-2-8-19-17/h2-10H,1H3,(H,19,21)(H,23,24)/b20-10-
InChIKeyHYWDTMHSWCOOPQ-JMIUGGIZSA-N
MW366.33 g/mol
LogP3.70
Rot. Bonds6

About 4-methyl-3-[5-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid

4-methyl-3-[5-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 126103601) has the molecular formula C18H14N4O5 and a molecular weight of 366.33 g/mol. Its IUPAC name is 4-methyl-3-[5-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name4-methyl-3-[5-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
PubChem CID126103601
Molecular FormulaC18H14N4O5
Molecular Weight366.33 g/mol
Exact Mass366.10
IUPAC Name4-methyl-3-[5-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
SMILESCc1ccc(C(=O)O)cc1-c1ccc(/C=N\Nc2ncccc2[N+](=O)[O-])o1
InChIInChI=1S/C18H14N4O5/c1-11-4-5-12(18(23)24)9-14(11)16-7-6-13(27-16)10-20-21-17-15(22(25)26)3-2-8-19-17/h2-10H,1H3,(H,19,21)(H,23,24)/b20-10-
InChIKeyHYWDTMHSWCOOPQ-JMIUGGIZSA-N
XLogP3.70
TPSA130.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.33
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]-3-nitropyridin-2-amine
CID 126100606
3-[5-[(Z)-[(2-iodophenyl)hydrazinylidene]methyl]furan-2-yl]-4-methylbenzoic acid
CID 40989623
methyl 4-methyl-3-[5-[(E)-[[2-(2-nitrophenyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
CID 124551019
3-nitro-N-[(Z)-(5-phenylsulfanylfuran-2-yl)methylideneamino]pyridin-2-amine
CID 126096053
3-nitro-N-[(Z)-(5-piperidin-1-ylfuran-2-yl)methylideneamino]pyridin-2-amine
CID 126106049
4-methyl-3-[5-[[(2-methylphenyl)carbamoylhydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 3439863
3-[2-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid
CID 126081987
3-methyl-4-[5-[(Z)-(pyridine-2-carbonylhydrazinylidene)methyl]furan-2-yl]benzoic acid
CID 40989051
N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-3-nitropyridin-2-amine
CID 126105865
N-[(E)-[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylideneamino]pyridin-4-amine
CID 21229319
N-[(Z)-[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylideneamino]-3-nitropyridin-2-amine
CID 126115052
3-methyl-4-[[(E)-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]benzoic acid
CID 28686408

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[5-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid?
The IUPAC name of 4-methyl-3-[5-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid (CID 126103601) is 4-methyl-3-[5-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 4-methyl-3-[5-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid?
The canonical SMILES for 4-methyl-3-[5-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid is Cc1ccc(C(=O)O)cc1-c1ccc(/C=N\Nc2ncccc2[N+](=O)[O-])o1.
What is the InChIKey of 4-methyl-3-[5-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid?
The InChIKey is HYWDTMHSWCOOPQ-JMIUGGIZSA-N. The full InChI is InChI=1S/C18H14N4O5/c1-11-4-5-12(18(23)24)9-14(11)16-7-6-13(27-16)10-20-21-17-15(22(25)26)3-2-8-19-17/h2-10H,1H3,(H,19,21)(H,23,24)/b20-10-.
What are the key properties of 4-methyl-3-[5-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid?
4-methyl-3-[5-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid has a molecular weight of 366.33 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[5-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 126103601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).