N-[(4-chloro-3-nitrophenyl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine

C16H10ClN7O2 — CID 6799718

IUPACN-[(4-chloro-3-nitrophenyl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine
SMILESO=[N+]([O-])c1cc(C=NNc2nnc3c(n2)[nH]c2ccccc23)ccc1Cl
InChIInChI=1S/C16H10ClN7O2/c17-11-6-5-9(7-13(11)24(25)26)8-18-22-16-20-15-14(21-23-16)10-3-1-2-4-12(10)19-15/h1-8H,(H2,19,20,22,23)
InChIKeyVZFSMXBTZUSPKV-UHFFFAOYSA-N
MW367.76 g/mol
LogP3.51
Rot. Bonds4

About N-[(4-chloro-3-nitrophenyl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine

N-[(4-chloro-3-nitrophenyl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine (PubChem CID 6799718) has the molecular formula C16H10ClN7O2 and a molecular weight of 367.76 g/mol. Its IUPAC name is N-[(4-chloro-3-nitrophenyl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine.

Molecular Properties

Compound NameN-[(4-chloro-3-nitrophenyl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine
PubChem CID6799718
Molecular FormulaC16H10ClN7O2
Molecular Weight367.76 g/mol
Exact Mass367.06
IUPAC NameN-[(4-chloro-3-nitrophenyl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine
SMILESO=[N+]([O-])c1cc(C=NNc2nnc3c(n2)[nH]c2ccccc23)ccc1Cl
InChIInChI=1S/C16H10ClN7O2/c17-11-6-5-9(7-13(11)24(25)26)8-18-22-16-20-15-14(21-23-16)10-3-1-2-4-12(10)19-15/h1-8H,(H2,19,20,22,23)
InChIKeyVZFSMXBTZUSPKV-UHFFFAOYSA-N
XLogP3.51
TPSA121.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.76
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 6813765
4-[(Z)-(5H-[1,2,4]triazino[5,6-b]indol-3-ylhydrazinylidene)methyl]benzoate
CID 7290221
N-[(3-bromophenyl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 6791794
N-[(Z)-(3-bromo-4-fluorophenyl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 6412858
N-[(Z)-(2,4-dichlorophenyl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 6409997
4-[(E)-[(6-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]-2-nitrophenol
CID 135404069
N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 6409984
N-[(Z)-(4-ethylphenyl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 6410874
N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]acridin-9-amine
CID 44715031
N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]aniline
CID 13399292
N-[(Z)-[(2Z)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylhydrazinylidene)ethylidene]amino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 6415570
N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265253

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-3-nitrophenyl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine?
The IUPAC name of N-[(4-chloro-3-nitrophenyl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine (CID 6799718) is N-[(4-chloro-3-nitrophenyl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine.
What is the SMILES notation for N-[(4-chloro-3-nitrophenyl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine?
The canonical SMILES for N-[(4-chloro-3-nitrophenyl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine is O=[N+]([O-])c1cc(C=NNc2nnc3c(n2)[nH]c2ccccc23)ccc1Cl.
What is the InChIKey of N-[(4-chloro-3-nitrophenyl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine?
The InChIKey is VZFSMXBTZUSPKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClN7O2/c17-11-6-5-9(7-13(11)24(25)26)8-18-22-16-20-15-14(21-23-16)10-3-1-2-4-12(10)19-15/h1-8H,(H2,19,20,22,23).
What are the key properties of N-[(4-chloro-3-nitrophenyl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine?
N-[(4-chloro-3-nitrophenyl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine has a molecular weight of 367.76 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-3-nitrophenyl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine is sourced from PubChem (CID 6799718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).