4-chloro-5-[(2E)-2-[(2,4-dihydroxy-5-nitrophenyl)methylidene]hydrazinyl]-2-phenylpyridazin-3-one

C17H12ClN5O5 — CID 136733177

IUPAC4-chloro-5-[(2E)-2-[(2,4-dihydroxy-5-nitrophenyl)methylidene]hydrazinyl]-2-phenylpyridazin-3-one
SMILESO=c1c(Cl)c(N/N=C/c2cc([N+](=O)[O-])c(O)cc2O)cnn1-c1ccccc1
InChIInChI=1S/C17H12ClN5O5/c18-16-12(9-20-22(17(16)26)11-4-2-1-3-5-11)21-19-8-10-6-13(23(27)28)15(25)7-14(10)24/h1-9,21,24-25H/b19-8+
InChIKeyORPYNKAHTMVLAR-UFWORHAWSA-N
MW401.77 g/mol
LogP2.65
Rot. Bonds5

About 4-chloro-5-[(2E)-2-[(2,4-dihydroxy-5-nitrophenyl)methylidene]hydrazinyl]-2-phenylpyridazin-3-one

4-chloro-5-[(2E)-2-[(2,4-dihydroxy-5-nitrophenyl)methylidene]hydrazinyl]-2-phenylpyridazin-3-one (PubChem CID 136733177) has the molecular formula C17H12ClN5O5 and a molecular weight of 401.77 g/mol. Its IUPAC name is 4-chloro-5-[(2E)-2-[(2,4-dihydroxy-5-nitrophenyl)methylidene]hydrazinyl]-2-phenylpyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[(2E)-2-[(2,4-dihydroxy-5-nitrophenyl)methylidene]hydrazinyl]-2-phenylpyridazin-3-one
PubChem CID136733177
Molecular FormulaC17H12ClN5O5
Molecular Weight401.77 g/mol
Exact Mass401.05
IUPAC Name4-chloro-5-[(2E)-2-[(2,4-dihydroxy-5-nitrophenyl)methylidene]hydrazinyl]-2-phenylpyridazin-3-one
SMILESO=c1c(Cl)c(N/N=C/c2cc([N+](=O)[O-])c(O)cc2O)cnn1-c1ccccc1
InChIInChI=1S/C17H12ClN5O5/c18-16-12(9-20-22(17(16)26)11-4-2-1-3-5-11)21-19-8-10-6-13(23(27)28)15(25)7-14(10)24/h1-9,21,24-25H/b19-8+
InChIKeyORPYNKAHTMVLAR-UFWORHAWSA-N
XLogP2.65
TPSA142.88 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.77
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', '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

4-chloro-5-[(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-phenylpyridazin-3-one
CID 136787504
4-chloro-5-[(2Z)-2-[(3-ethoxy-4-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-2-phenylpyridazin-3-one
CID 110512559
4-chloro-5-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-phenylpyridazin-3-one
CID 136732809
CID 72701644
CID 72701644
5-[(2Z)-2-[(2-bromo-3-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-4-chloro-2-phenylpyridazin-3-one
CID 112538291
4-chloro-5-[(2Z)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-2-(4-methoxyphenyl)pyridazin-3-one
CID 136787509
4-chloro-5-[2-[(4-fluorophenyl)methylidene]hydrazinyl]-2-phenylpyridazin-3-one
CID 4677803
4-chloro-5-[(2E)-2-[(2,4-dimethoxyphenyl)methylidene]hydrazinyl]-2-phenylpyridazin-3-one
CID 45135345
4-chloro-5-[(2E)-2-[(4-ethylphenyl)methylidene]hydrazinyl]-2-phenylpyridazin-3-one
CID 110337470
4-chloro-2-phenyl-5-[(2Z)-2-[[4-(trifluoromethyl)phenyl]methylidene]hydrazinyl]pyridazin-3-one
CID 110512565
4-chloro-5-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-2-phenylpyridazin-3-one
CID 5231061
4-chloro-2-phenyl-5-[(2Z)-2-propylidenehydrazinyl]pyridazin-3-one
CID 6054872

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[(2E)-2-[(2,4-dihydroxy-5-nitrophenyl)methylidene]hydrazinyl]-2-phenylpyridazin-3-one?
The IUPAC name of 4-chloro-5-[(2E)-2-[(2,4-dihydroxy-5-nitrophenyl)methylidene]hydrazinyl]-2-phenylpyridazin-3-one (CID 136733177) is 4-chloro-5-[(2E)-2-[(2,4-dihydroxy-5-nitrophenyl)methylidene]hydrazinyl]-2-phenylpyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[(2E)-2-[(2,4-dihydroxy-5-nitrophenyl)methylidene]hydrazinyl]-2-phenylpyridazin-3-one?
The canonical SMILES for 4-chloro-5-[(2E)-2-[(2,4-dihydroxy-5-nitrophenyl)methylidene]hydrazinyl]-2-phenylpyridazin-3-one is O=c1c(Cl)c(N/N=C/c2cc([N+](=O)[O-])c(O)cc2O)cnn1-c1ccccc1.
What is the InChIKey of 4-chloro-5-[(2E)-2-[(2,4-dihydroxy-5-nitrophenyl)methylidene]hydrazinyl]-2-phenylpyridazin-3-one?
The InChIKey is ORPYNKAHTMVLAR-UFWORHAWSA-N. The full InChI is InChI=1S/C17H12ClN5O5/c18-16-12(9-20-22(17(16)26)11-4-2-1-3-5-11)21-19-8-10-6-13(23(27)28)15(25)7-14(10)24/h1-9,21,24-25H/b19-8+.
What are the key properties of 4-chloro-5-[(2E)-2-[(2,4-dihydroxy-5-nitrophenyl)methylidene]hydrazinyl]-2-phenylpyridazin-3-one?
4-chloro-5-[(2E)-2-[(2,4-dihydroxy-5-nitrophenyl)methylidene]hydrazinyl]-2-phenylpyridazin-3-one has a molecular weight of 401.77 g/mol, XLogP of 2.65, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[(2E)-2-[(2,4-dihydroxy-5-nitrophenyl)methylidene]hydrazinyl]-2-phenylpyridazin-3-one is sourced from PubChem (CID 136733177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).