6-[(2E)-2-[(4-butoxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]pyridine-3-carboxylic acid

C18H20N4O6 — CID 110505736

IUPAC6-[(2E)-2-[(4-butoxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]pyridine-3-carboxylic acid
SMILESCCCCOc1c(OC)cc(/C=N/Nc2ccc(C(=O)O)cn2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H20N4O6/c1-3-4-7-28-17-14(22(25)26)8-12(9-15(17)27-2)10-20-21-16-6-5-13(11-19-16)18(23)24/h5-6,8-11H,3-4,7H2,1-2H3,(H,19,21)(H,23,24)/b20-10+
InChIKeyDFTAFNGKXZZQRN-KEBDBYFISA-N
MW388.38 g/mol
LogP3.32
Rot. Bonds10

About 6-[(2E)-2-[(4-butoxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]pyridine-3-carboxylic acid

6-[(2E)-2-[(4-butoxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]pyridine-3-carboxylic acid (PubChem CID 110505736) has the molecular formula C18H20N4O6 and a molecular weight of 388.38 g/mol. Its IUPAC name is 6-[(2E)-2-[(4-butoxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[(2E)-2-[(4-butoxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]pyridine-3-carboxylic acid
PubChem CID110505736
Molecular FormulaC18H20N4O6
Molecular Weight388.38 g/mol
Exact Mass388.14
IUPAC Name6-[(2E)-2-[(4-butoxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]pyridine-3-carboxylic acid
SMILESCCCCOc1c(OC)cc(/C=N/Nc2ccc(C(=O)O)cn2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H20N4O6/c1-3-4-7-28-17-14(22(25)26)8-12(9-15(17)27-2)10-20-21-16-6-5-13(11-19-16)18(23)24/h5-6,8-11H,3-4,7H2,1-2H3,(H,19,21)(H,23,24)/b20-10+
InChIKeyDFTAFNGKXZZQRN-KEBDBYFISA-N
XLogP3.32
TPSA136.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.38
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[(E)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-methoxyaniline
CID 110508970
N-[(E)-(4-hexoxy-3-methoxy-5-nitrophenyl)methylideneamino]pyridin-2-amine
CID 110505616
N-[(E)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-methylaniline
CID 110505489
6-[(2E)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]hydrazinyl]pyridine-3-carboxylic acid
CID 110505773
5-[(2E)-2-[(4-hexoxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-2H-1,2,4-triazin-3-one
CID 110510031
N-[(Z)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-phenylacetamide
CID 110515301
N-[(E)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]aniline
CID 110504876
N-[(Z)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-hydroxybenzamide
CID 110509500
N-[(E)-(4-hexoxy-3-methoxy-5-nitrophenyl)methylideneamino]pentanamide
CID 110506861
N-[(E)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-3,4-dimethylaniline
CID 110505013
4-chloro-N-[(E)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]aniline
CID 110506116
N-[(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-4-(trifluoromethyl)aniline
CID 110841926

Frequently Asked Questions

What is the IUPAC name of 6-[(2E)-2-[(4-butoxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[(2E)-2-[(4-butoxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]pyridine-3-carboxylic acid (CID 110505736) is 6-[(2E)-2-[(4-butoxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[(2E)-2-[(4-butoxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[(2E)-2-[(4-butoxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]pyridine-3-carboxylic acid is CCCCOc1c(OC)cc(/C=N/Nc2ccc(C(=O)O)cn2)cc1[N+](=O)[O-].
What is the InChIKey of 6-[(2E)-2-[(4-butoxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]pyridine-3-carboxylic acid?
The InChIKey is DFTAFNGKXZZQRN-KEBDBYFISA-N. The full InChI is InChI=1S/C18H20N4O6/c1-3-4-7-28-17-14(22(25)26)8-12(9-15(17)27-2)10-20-21-16-6-5-13(11-19-16)18(23)24/h5-6,8-11H,3-4,7H2,1-2H3,(H,19,21)(H,23,24)/b20-10+.
What are the key properties of 6-[(2E)-2-[(4-butoxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]pyridine-3-carboxylic acid?
6-[(2E)-2-[(4-butoxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]pyridine-3-carboxylic acid has a molecular weight of 388.38 g/mol, XLogP of 3.32, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2E)-2-[(4-butoxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 110505736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).