4-chloro-2-[(E)-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]-6-nitrophenol

C17H12ClN7O3 — CID 135489020

IUPAC4-chloro-2-[(E)-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]-6-nitrophenol
SMILESCn1c2ccccc2c2nnc(N/N=C/c3cc(Cl)cc([N+](=O)[O-])c3O)nc21
InChIInChI=1S/C17H12ClN7O3/c1-24-12-5-3-2-4-11(12)14-16(24)20-17(23-21-14)22-19-8-9-6-10(18)7-13(15(9)26)25(27)28/h2-8,26H,1H3,(H,20,22,23)/b19-8+
InChIKeyBNSVGSMZNIMFIR-UFWORHAWSA-N
MW397.78 g/mol
LogP3.23
Rot. Bonds4

About 4-chloro-2-[(E)-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]-6-nitrophenol

4-chloro-2-[(E)-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]-6-nitrophenol (PubChem CID 135489020) has the molecular formula C17H12ClN7O3 and a molecular weight of 397.78 g/mol. Its IUPAC name is 4-chloro-2-[(E)-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]-6-nitrophenol.

Molecular Properties

Compound Name4-chloro-2-[(E)-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]-6-nitrophenol
PubChem CID135489020
Molecular FormulaC17H12ClN7O3
Molecular Weight397.78 g/mol
Exact Mass397.07
IUPAC Name4-chloro-2-[(E)-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]-6-nitrophenol
SMILESCn1c2ccccc2c2nnc(N/N=C/c3cc(Cl)cc([N+](=O)[O-])c3O)nc21
InChIInChI=1S/C17H12ClN7O3/c1-24-12-5-3-2-4-11(12)14-16(24)20-17(23-21-14)22-19-8-9-6-10(18)7-13(15(9)26)25(27)28/h2-8,26H,1H3,(H,20,22,23)/b19-8+
InChIKeyBNSVGSMZNIMFIR-UFWORHAWSA-N
XLogP3.23
TPSA131.36 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.78
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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

2-chloro-3-[(E)-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol
CID 45037627
N-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265105
8-bromo-5-methyl-N-[(E)-(2-nitrophenyl)methylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265137
4-chloro-2-nitro-6-[(phenylhydrazinylidene)methyl]phenol
CID 4071998
5-methyl-N-[(E)-(4-methylphenyl)methylideneamino]-[1,2,4]triazino[5,6-b]indol-3-amine
CID 45037539
N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(1-methylbenzimidazol-2-yl)acetamide
CID 135562544
2-[(E)-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol
CID 135726325
N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 7237453
4-chloro-2-nitro-6-[(Z)-(quinolin-8-ylhydrazinylidene)methyl]phenol
CID 135763883
4-chloro-2-nitro-6-[(quinolin-8-ylhydrazinylidene)methyl]phenol
CID 3097115
N-[(E)-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265564
4-chloro-2-[[(4-methylphenyl)hydrazinylidene]methyl]-6-nitrophenol
CID 4195262

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(E)-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]-6-nitrophenol?
The IUPAC name of 4-chloro-2-[(E)-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]-6-nitrophenol (CID 135489020) is 4-chloro-2-[(E)-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]-6-nitrophenol.
What is the SMILES notation for 4-chloro-2-[(E)-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]-6-nitrophenol?
The canonical SMILES for 4-chloro-2-[(E)-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]-6-nitrophenol is Cn1c2ccccc2c2nnc(N/N=C/c3cc(Cl)cc([N+](=O)[O-])c3O)nc21.
What is the InChIKey of 4-chloro-2-[(E)-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]-6-nitrophenol?
The InChIKey is BNSVGSMZNIMFIR-UFWORHAWSA-N. The full InChI is InChI=1S/C17H12ClN7O3/c1-24-12-5-3-2-4-11(12)14-16(24)20-17(23-21-14)22-19-8-9-6-10(18)7-13(15(9)26)25(27)28/h2-8,26H,1H3,(H,20,22,23)/b19-8+.
What are the key properties of 4-chloro-2-[(E)-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]-6-nitrophenol?
4-chloro-2-[(E)-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]-6-nitrophenol has a molecular weight of 397.78 g/mol, XLogP of 3.23, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(E)-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]-6-nitrophenol is sourced from PubChem (CID 135489020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).