[4-[(5-chloro-2-hydroxy-4-nitrophenyl)iminomethyl]phenyl] pyridine-3-carboxylate

C19H12ClN3O5 — CID 3510089

IUPAC[4-[(5-chloro-2-hydroxy-4-nitrophenyl)iminomethyl]phenyl] pyridine-3-carboxylate
SMILESO=C(Oc1ccc(/C=N/c2cc(Cl)c([N+](=O)[O-])cc2O)cc1)c1cccnc1
InChIInChI=1S/C19H12ClN3O5/c20-15-8-16(18(24)9-17(15)23(26)27)22-10-12-3-5-14(6-4-12)28-19(25)13-2-1-7-21-11-13/h1-11,24H/b22-10+
InChIKeyOLUHQNLHLANULA-LSHDLFTRSA-N
MW397.77 g/mol
LogP4.32
Rot. Bonds5

About [4-[(5-chloro-2-hydroxy-4-nitrophenyl)iminomethyl]phenyl] pyridine-3-carboxylate

[4-[(5-chloro-2-hydroxy-4-nitrophenyl)iminomethyl]phenyl] pyridine-3-carboxylate (PubChem CID 3510089) has the molecular formula C19H12ClN3O5 and a molecular weight of 397.77 g/mol. Its IUPAC name is [4-[(5-chloro-2-hydroxy-4-nitrophenyl)iminomethyl]phenyl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[4-[(5-chloro-2-hydroxy-4-nitrophenyl)iminomethyl]phenyl] pyridine-3-carboxylate
PubChem CID3510089
Molecular FormulaC19H12ClN3O5
Molecular Weight397.77 g/mol
Exact Mass397.05
IUPAC Name[4-[(5-chloro-2-hydroxy-4-nitrophenyl)iminomethyl]phenyl] pyridine-3-carboxylate
SMILESO=C(Oc1ccc(/C=N/c2cc(Cl)c([N+](=O)[O-])cc2O)cc1)c1cccnc1
InChIInChI=1S/C19H12ClN3O5/c20-15-8-16(18(24)9-17(15)23(26)27)22-10-12-3-5-14(6-4-12)28-19(25)13-2-1-7-21-11-13/h1-11,24H/b22-10+
InChIKeyOLUHQNLHLANULA-LSHDLFTRSA-N
XLogP4.32
TPSA114.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.77
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_phenol_A(3)', '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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[[(3-nitrobenzoyl)hydrazinylidene]methyl]phenyl] pyridine-3-carboxylate
CID 2326727
4-chloro-2-[(4-morpholin-4-ylphenyl)methylideneamino]-5-nitrophenol
CID 3380951
[4-[(phenylhydrazinylidene)methyl]phenyl] pyridine-3-carboxylate
CID 3277359
(3-nitrophenyl) pyridine-3-carboxylate;hydrochloride
CID 158035461
[4-[(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 3-chlorobenzoate
CID 4522806
[4-[(Z)-(naphthalen-2-ylhydrazinylidene)methyl]phenyl] pyridine-3-carboxylate
CID 6266025
[4-[(4-heptoxyphenyl)methylideneamino]phenyl] pyridine-3-carboxylate
CID 101101759
[4-[(Z)-(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] benzoate
CID 5369591
[4-[(Z)-[[2-[(4-methoxyphenyl)sulfamoyl]-4-nitrophenyl]hydrazinylidene]methyl]phenyl] pyridine-3-carboxylate
CID 6005718
N-(2-nitrophenyl)-1-pyridin-3-ylmethanimine
CID 19173128
[4-[2-[4-(pyridine-3-carbonyloxy)phenyl]propan-2-yl]phenyl] pyridine-3-carboxylate
CID 143295280
[4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] pyridine-3-carboxylate
CID 39113977

Frequently Asked Questions

What is the IUPAC name of [4-[(5-chloro-2-hydroxy-4-nitrophenyl)iminomethyl]phenyl] pyridine-3-carboxylate?
The IUPAC name of [4-[(5-chloro-2-hydroxy-4-nitrophenyl)iminomethyl]phenyl] pyridine-3-carboxylate (CID 3510089) is [4-[(5-chloro-2-hydroxy-4-nitrophenyl)iminomethyl]phenyl] pyridine-3-carboxylate.
What is the SMILES notation for [4-[(5-chloro-2-hydroxy-4-nitrophenyl)iminomethyl]phenyl] pyridine-3-carboxylate?
The canonical SMILES for [4-[(5-chloro-2-hydroxy-4-nitrophenyl)iminomethyl]phenyl] pyridine-3-carboxylate is O=C(Oc1ccc(/C=N/c2cc(Cl)c([N+](=O)[O-])cc2O)cc1)c1cccnc1.
What is the InChIKey of [4-[(5-chloro-2-hydroxy-4-nitrophenyl)iminomethyl]phenyl] pyridine-3-carboxylate?
The InChIKey is OLUHQNLHLANULA-LSHDLFTRSA-N. The full InChI is InChI=1S/C19H12ClN3O5/c20-15-8-16(18(24)9-17(15)23(26)27)22-10-12-3-5-14(6-4-12)28-19(25)13-2-1-7-21-11-13/h1-11,24H/b22-10+.
What are the key properties of [4-[(5-chloro-2-hydroxy-4-nitrophenyl)iminomethyl]phenyl] pyridine-3-carboxylate?
[4-[(5-chloro-2-hydroxy-4-nitrophenyl)iminomethyl]phenyl] pyridine-3-carboxylate has a molecular weight of 397.77 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-chloro-2-hydroxy-4-nitrophenyl)iminomethyl]phenyl] pyridine-3-carboxylate is sourced from PubChem (CID 3510089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).