2-[(Z)-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]-6-nitrophenolate

C17H12N7O3- — CID 7299064

IUPAC2-[(Z)-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]-6-nitrophenolate
SMILESCc1ccc2[nH]c3nc(N/N=C\c4cccc([N+](=O)[O-])c4[O-])nnc3c2c1
InChIInChI=1S/C17H13N7O3/c1-9-5-6-12-11(7-9)14-16(19-12)20-17(23-21-14)22-18-8-10-3-2-4-13(15(10)25)24(26)27/h2-8,25H,1H3,(H2,19,20,22,23)/p-1/b18-8-
InChIKeyRWFDAONLDZXMPT-LSCVHKIXSA-M
MW362.33 g/mol
LogP2.24
Rot. Bonds4

About 2-[(Z)-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]-6-nitrophenolate

2-[(Z)-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]-6-nitrophenolate (PubChem CID 7299064) has the molecular formula C17H12N7O3- and a molecular weight of 362.33 g/mol. Its IUPAC name is 2-[(Z)-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]-6-nitrophenolate.

Molecular Properties

Compound Name2-[(Z)-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]-6-nitrophenolate
PubChem CID7299064
Molecular FormulaC17H12N7O3-
Molecular Weight362.33 g/mol
Exact Mass362.10
IUPAC Name2-[(Z)-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]-6-nitrophenolate
SMILESCc1ccc2[nH]c3nc(N/N=C\c4cccc([N+](=O)[O-])c4[O-])nnc3c2c1
InChIInChI=1S/C17H13N7O3/c1-9-5-6-12-11(7-9)14-16(19-12)20-17(23-21-14)22-18-8-10-3-2-4-13(15(10)25)24(26)27/h2-8,25H,1H3,(H2,19,20,22,23)/p-1/b18-8-
InChIKeyRWFDAONLDZXMPT-LSCVHKIXSA-M
XLogP2.24
TPSA145.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.33
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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-[(Z)-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]-6-nitrophenol
CID 135816533
2-[(Z)-[(6-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]-6-nitrophenol
CID 135514381
N-[(E)-1H-indol-3-ylmethylideneamino]-8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 135458959
N-[(E)-(2-ethoxy-3-methoxyphenyl)methylideneamino]-8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265613
8-methyl-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 7640302
N-[(E)-(4-fluorophenyl)methylideneamino]-8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265203
N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 6813765
N-[(Z)-(4-chlorophenyl)methylideneamino]-8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 6410040
N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 6410929
2,6-dibromo-4-[(E)-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol
CID 135504322
N-[(4-chloro-3-nitrophenyl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 6799718
4-bromo-2-methoxy-6-[(E)-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol
CID 135619843

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]-6-nitrophenolate?
The IUPAC name of 2-[(Z)-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]-6-nitrophenolate (CID 7299064) is 2-[(Z)-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]-6-nitrophenolate.
What is the SMILES notation for 2-[(Z)-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]-6-nitrophenolate?
The canonical SMILES for 2-[(Z)-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]-6-nitrophenolate is Cc1ccc2[nH]c3nc(N/N=C\c4cccc([N+](=O)[O-])c4[O-])nnc3c2c1.
What is the InChIKey of 2-[(Z)-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]-6-nitrophenolate?
The InChIKey is RWFDAONLDZXMPT-LSCVHKIXSA-M. The full InChI is InChI=1S/C17H13N7O3/c1-9-5-6-12-11(7-9)14-16(19-12)20-17(23-21-14)22-18-8-10-3-2-4-13(15(10)25)24(26)27/h2-8,25H,1H3,(H2,19,20,22,23)/p-1/b18-8-.
What are the key properties of 2-[(Z)-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]-6-nitrophenolate?
2-[(Z)-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]-6-nitrophenolate has a molecular weight of 362.33 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]-6-nitrophenolate is sourced from PubChem (CID 7299064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).