6-[(2E)-2-[(3-chloro-4,5-diethoxyphenyl)methylidene]hydrazinyl]pyridine-3-carboxylic acid

C17H18ClN3O4 — CID 110505749

IUPAC6-[(2E)-2-[(3-chloro-4,5-diethoxyphenyl)methylidene]hydrazinyl]pyridine-3-carboxylic acid
SMILESCCOc1cc(/C=N/Nc2ccc(C(=O)O)cn2)cc(Cl)c1OCC
InChIInChI=1S/C17H18ClN3O4/c1-3-24-14-8-11(7-13(18)16(14)25-4-2)9-20-21-15-6-5-12(10-19-15)17(22)23/h5-10H,3-4H2,1-2H3,(H,19,21)(H,22,23)/b20-9+
InChIKeyATFBUVWCIWALFN-AWQFTUOYSA-N
MW363.80 g/mol
LogP3.68
Rot. Bonds8

About 6-[(2E)-2-[(3-chloro-4,5-diethoxyphenyl)methylidene]hydrazinyl]pyridine-3-carboxylic acid

6-[(2E)-2-[(3-chloro-4,5-diethoxyphenyl)methylidene]hydrazinyl]pyridine-3-carboxylic acid (PubChem CID 110505749) has the molecular formula C17H18ClN3O4 and a molecular weight of 363.80 g/mol. Its IUPAC name is 6-[(2E)-2-[(3-chloro-4,5-diethoxyphenyl)methylidene]hydrazinyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[(2E)-2-[(3-chloro-4,5-diethoxyphenyl)methylidene]hydrazinyl]pyridine-3-carboxylic acid
PubChem CID110505749
Molecular FormulaC17H18ClN3O4
Molecular Weight363.80 g/mol
Exact Mass363.10
IUPAC Name6-[(2E)-2-[(3-chloro-4,5-diethoxyphenyl)methylidene]hydrazinyl]pyridine-3-carboxylic acid
SMILESCCOc1cc(/C=N/Nc2ccc(C(=O)O)cn2)cc(Cl)c1OCC
InChIInChI=1S/C17H18ClN3O4/c1-3-24-14-8-11(7-13(18)16(14)25-4-2)9-20-21-15-6-5-12(10-19-15)17(22)23/h5-10H,3-4H2,1-2H3,(H,19,21)(H,22,23)/b20-9+
InChIKeyATFBUVWCIWALFN-AWQFTUOYSA-N
XLogP3.68
TPSA93.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.80
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

6-[(2E)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]hydrazinyl]pyridine-3-carboxylic acid
CID 110505773
N-[(Z)-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
CID 126112091
6-[(2E)-2-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]pyridine-3-carboxylic acid
CID 110505703
N-[(Z)-(3-chloro-4,5-diethoxyphenyl)methylideneamino]-4-hydroxybenzamide
CID 110509413
3-[(2Z)-2-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 19578704
3-[2-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 40552935
6-[(2E)-2-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]hydrazinyl]pyridine-3-carboxylic acid
CID 110505702
4-[2-[(3-bromo-4,5-diethoxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 110841167
2-[2-chloro-4-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetic acid
CID 126340491
N-[(Z)-(3-chloro-4,5-diethoxyphenyl)methylideneamino]-2-hydroxybenzamide
CID 110509511
6-[(2E)-2-[(4-butoxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]pyridine-3-carboxylic acid
CID 110505736
N-[(E)-[4-(2-amino-2-oxoethoxy)-3-chloro-5-ethoxyphenyl]methylideneamino]-4-chlorobenzamide
CID 126258500

Frequently Asked Questions

What is the IUPAC name of 6-[(2E)-2-[(3-chloro-4,5-diethoxyphenyl)methylidene]hydrazinyl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[(2E)-2-[(3-chloro-4,5-diethoxyphenyl)methylidene]hydrazinyl]pyridine-3-carboxylic acid (CID 110505749) is 6-[(2E)-2-[(3-chloro-4,5-diethoxyphenyl)methylidene]hydrazinyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[(2E)-2-[(3-chloro-4,5-diethoxyphenyl)methylidene]hydrazinyl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[(2E)-2-[(3-chloro-4,5-diethoxyphenyl)methylidene]hydrazinyl]pyridine-3-carboxylic acid is CCOc1cc(/C=N/Nc2ccc(C(=O)O)cn2)cc(Cl)c1OCC.
What is the InChIKey of 6-[(2E)-2-[(3-chloro-4,5-diethoxyphenyl)methylidene]hydrazinyl]pyridine-3-carboxylic acid?
The InChIKey is ATFBUVWCIWALFN-AWQFTUOYSA-N. The full InChI is InChI=1S/C17H18ClN3O4/c1-3-24-14-8-11(7-13(18)16(14)25-4-2)9-20-21-15-6-5-12(10-19-15)17(22)23/h5-10H,3-4H2,1-2H3,(H,19,21)(H,22,23)/b20-9+.
What are the key properties of 6-[(2E)-2-[(3-chloro-4,5-diethoxyphenyl)methylidene]hydrazinyl]pyridine-3-carboxylic acid?
6-[(2E)-2-[(3-chloro-4,5-diethoxyphenyl)methylidene]hydrazinyl]pyridine-3-carboxylic acid has a molecular weight of 363.80 g/mol, XLogP of 3.68, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2E)-2-[(3-chloro-4,5-diethoxyphenyl)methylidene]hydrazinyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 110505749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).