1-[(4-nitrophenyl)methylideneamino]-8-phenylmethoxy-3,5-dihydropyridazino[4,5-b]indol-4-one

C24H17N5O4 — CID 135419409

IUPAC1-[(4-nitrophenyl)methylideneamino]-8-phenylmethoxy-3,5-dihydropyridazino[4,5-b]indol-4-one
SMILESO=c1[nH]nc(/N=C/c2ccc([N+](=O)[O-])cc2)c2c1[nH]c1ccc(OCc3ccccc3)cc12
InChIInChI=1S/C24H17N5O4/c30-24-22-21(23(27-28-24)25-13-15-6-8-17(9-7-15)29(31)32)19-12-18(10-11-20(19)26-22)33-14-16-4-2-1-3-5-16/h1-13,26H,14H2,(H,28,30)/b25-13+
InChIKeyPTDJSYNTRUBWTL-DHRITJCHSA-N
MW439.43 g/mol
LogP4.64
Rot. Bonds6

About 1-[(4-nitrophenyl)methylideneamino]-8-phenylmethoxy-3,5-dihydropyridazino[4,5-b]indol-4-one

1-[(4-nitrophenyl)methylideneamino]-8-phenylmethoxy-3,5-dihydropyridazino[4,5-b]indol-4-one (PubChem CID 135419409) has the molecular formula C24H17N5O4 and a molecular weight of 439.43 g/mol. Its IUPAC name is 1-[(4-nitrophenyl)methylideneamino]-8-phenylmethoxy-3,5-dihydropyridazino[4,5-b]indol-4-one.

Molecular Properties

Compound Name1-[(4-nitrophenyl)methylideneamino]-8-phenylmethoxy-3,5-dihydropyridazino[4,5-b]indol-4-one
PubChem CID135419409
Molecular FormulaC24H17N5O4
Molecular Weight439.43 g/mol
Exact Mass439.13
IUPAC Name1-[(4-nitrophenyl)methylideneamino]-8-phenylmethoxy-3,5-dihydropyridazino[4,5-b]indol-4-one
SMILESO=c1[nH]nc(/N=C/c2ccc([N+](=O)[O-])cc2)c2c1[nH]c1ccc(OCc3ccccc3)cc12
InChIInChI=1S/C24H17N5O4/c30-24-22-21(23(27-28-24)25-13-15-6-8-17(9-7-15)29(31)32)19-12-18(10-11-20(19)26-22)33-14-16-4-2-1-3-5-16/h1-13,26H,14H2,(H,28,30)/b25-13+
InChIKeyPTDJSYNTRUBWTL-DHRITJCHSA-N
XLogP4.64
TPSA126.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.43
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 1-[(4-nitrophenyl)methylideneamino]-8-phenylmethoxy-3,5-dihydropyridazino[4,5-b]indol-4-one?
The IUPAC name of 1-[(4-nitrophenyl)methylideneamino]-8-phenylmethoxy-3,5-dihydropyridazino[4,5-b]indol-4-one (CID 135419409) is 1-[(4-nitrophenyl)methylideneamino]-8-phenylmethoxy-3,5-dihydropyridazino[4,5-b]indol-4-one.
What is the SMILES notation for 1-[(4-nitrophenyl)methylideneamino]-8-phenylmethoxy-3,5-dihydropyridazino[4,5-b]indol-4-one?
The canonical SMILES for 1-[(4-nitrophenyl)methylideneamino]-8-phenylmethoxy-3,5-dihydropyridazino[4,5-b]indol-4-one is O=c1[nH]nc(/N=C/c2ccc([N+](=O)[O-])cc2)c2c1[nH]c1ccc(OCc3ccccc3)cc12.
What is the InChIKey of 1-[(4-nitrophenyl)methylideneamino]-8-phenylmethoxy-3,5-dihydropyridazino[4,5-b]indol-4-one?
The InChIKey is PTDJSYNTRUBWTL-DHRITJCHSA-N. The full InChI is InChI=1S/C24H17N5O4/c30-24-22-21(23(27-28-24)25-13-15-6-8-17(9-7-15)29(31)32)19-12-18(10-11-20(19)26-22)33-14-16-4-2-1-3-5-16/h1-13,26H,14H2,(H,28,30)/b25-13+.
What are the key properties of 1-[(4-nitrophenyl)methylideneamino]-8-phenylmethoxy-3,5-dihydropyridazino[4,5-b]indol-4-one?
1-[(4-nitrophenyl)methylideneamino]-8-phenylmethoxy-3,5-dihydropyridazino[4,5-b]indol-4-one has a molecular weight of 439.43 g/mol, XLogP of 4.64, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-nitrophenyl)methylideneamino]-8-phenylmethoxy-3,5-dihydropyridazino[4,5-b]indol-4-one is sourced from PubChem (CID 135419409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).