5-[[2-methoxy-4-[[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid

C19H16N4O7 — CID 4536283

IUPAC5-[[2-methoxy-4-[[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid
SMILESCOc1cc(C=NNc2ncccc2[N+](=O)[O-])ccc1OCc1ccc(C(=O)O)o1
InChIInChI=1S/C19H16N4O7/c1-28-17-9-12(10-21-22-18-14(23(26)27)3-2-8-20-18)4-6-15(17)29-11-13-5-7-16(30-13)19(24)25/h2-10H,11H2,1H3,(H,20,22)(H,24,25)
InChIKeyYXICJPQKBUNRTR-UHFFFAOYSA-N
MW412.36 g/mol
LogP3.31
Rot. Bonds9

About 5-[[2-methoxy-4-[[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid

5-[[2-methoxy-4-[[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid (PubChem CID 4536283) has the molecular formula C19H16N4O7 and a molecular weight of 412.36 g/mol. Its IUPAC name is 5-[[2-methoxy-4-[[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[2-methoxy-4-[[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid
PubChem CID4536283
Molecular FormulaC19H16N4O7
Molecular Weight412.36 g/mol
Exact Mass412.10
IUPAC Name5-[[2-methoxy-4-[[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid
SMILESCOc1cc(C=NNc2ncccc2[N+](=O)[O-])ccc1OCc1ccc(C(=O)O)o1
InChIInChI=1S/C19H16N4O7/c1-28-17-9-12(10-21-22-18-14(23(26)27)3-2-8-20-18)4-6-15(17)29-11-13-5-7-16(30-13)19(24)25/h2-10H,11H2,1H3,(H,20,22)(H,24,25)
InChIKeyYXICJPQKBUNRTR-UHFFFAOYSA-N
XLogP3.31
TPSA149.32 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.36
LogP ≤ 53.31
H-Bond Donors ≤ 52
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'}

Analyze 5-[[2-methoxy-4-[[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid with MolForge

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Related Compounds

N-[(Z)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-nitropyridin-2-amine
CID 126095785
N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-nitropyridin-2-amine
CID 126073616
N-[(Z)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]-3-nitropyridin-2-amine
CID 126114153
4-[[2-bromo-4-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 6160264
4-[[2-iodo-4-[(Z)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 126106396
3-nitro-N-[(Z)-(3-nitro-4-phenylmethoxyphenyl)methylideneamino]pyridin-2-amine
CID 126109598
N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-nitropyridin-2-amine
CID 126075203
N-[(Z)-[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-3-nitropyridin-2-amine
CID 126107948
5-[[2-methoxy-4-[(phenylcarbamoylhydrazinylidene)methyl]phenoxy]methyl]furan-2-carboxylic acid
CID 3900269
5-[[2-methoxy-4-[[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid
CID 3482441
2-bromo-6-methoxy-4-[(E)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenol
CID 135642188
5-[(4-formyl-2-methoxyphenoxy)methyl]furan-2-carboxylic acid
CID 1266840

Frequently Asked Questions

What is the IUPAC name of 5-[[2-methoxy-4-[[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[2-methoxy-4-[[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid (CID 4536283) is 5-[[2-methoxy-4-[[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[2-methoxy-4-[[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[2-methoxy-4-[[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid is COc1cc(C=NNc2ncccc2[N+](=O)[O-])ccc1OCc1ccc(C(=O)O)o1.
What is the InChIKey of 5-[[2-methoxy-4-[[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid?
The InChIKey is YXICJPQKBUNRTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O7/c1-28-17-9-12(10-21-22-18-14(23(26)27)3-2-8-20-18)4-6-15(17)29-11-13-5-7-16(30-13)19(24)25/h2-10H,11H2,1H3,(H,20,22)(H,24,25).
What are the key properties of 5-[[2-methoxy-4-[[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid?
5-[[2-methoxy-4-[[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid has a molecular weight of 412.36 g/mol, XLogP of 3.31, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-methoxy-4-[[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 4536283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).