1-[(3-nitrophenyl)-[(3-nitrophenyl)methylideneamino]methyl]naphthalen-2-ol

C24H17N3O5 — CID 135004238

IUPAC1-[(3-nitrophenyl)-[(3-nitrophenyl)methylideneamino]methyl]naphthalen-2-ol
SMILESO=[N+]([O-])c1cccc(/C=N/C(c2cccc([N+](=O)[O-])c2)c2c(O)ccc3ccccc23)c1
InChIInChI=1S/C24H17N3O5/c28-22-12-11-17-6-1-2-10-21(17)23(22)24(18-7-4-9-20(14-18)27(31)32)25-15-16-5-3-8-19(13-16)26(29)30/h1-15,24,28H/b25-15+
InChIKeyJYAWULZDJZOLBT-MFKUBSTISA-N
MW427.42 g/mol
LogP5.57
Rot. Bonds6

About 1-[(3-nitrophenyl)-[(3-nitrophenyl)methylideneamino]methyl]naphthalen-2-ol

1-[(3-nitrophenyl)-[(3-nitrophenyl)methylideneamino]methyl]naphthalen-2-ol (PubChem CID 135004238) has the molecular formula C24H17N3O5 and a molecular weight of 427.42 g/mol. Its IUPAC name is 1-[(3-nitrophenyl)-[(3-nitrophenyl)methylideneamino]methyl]naphthalen-2-ol.

Molecular Properties

Compound Name1-[(3-nitrophenyl)-[(3-nitrophenyl)methylideneamino]methyl]naphthalen-2-ol
PubChem CID135004238
Molecular FormulaC24H17N3O5
Molecular Weight427.42 g/mol
Exact Mass427.12
IUPAC Name1-[(3-nitrophenyl)-[(3-nitrophenyl)methylideneamino]methyl]naphthalen-2-ol
SMILESO=[N+]([O-])c1cccc(/C=N/C(c2cccc([N+](=O)[O-])c2)c2c(O)ccc3ccccc23)c1
InChIInChI=1S/C24H17N3O5/c28-22-12-11-17-6-1-2-10-21(17)23(22)24(18-7-4-9-20(14-18)27(31)32)25-15-16-5-3-8-19(13-16)26(29)30/h1-15,24,28H/b25-15+
InChIKeyJYAWULZDJZOLBT-MFKUBSTISA-N
XLogP5.57
TPSA118.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.42
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', '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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Frequently Asked Questions

What is the IUPAC name of 1-[(3-nitrophenyl)-[(3-nitrophenyl)methylideneamino]methyl]naphthalen-2-ol?
The IUPAC name of 1-[(3-nitrophenyl)-[(3-nitrophenyl)methylideneamino]methyl]naphthalen-2-ol (CID 135004238) is 1-[(3-nitrophenyl)-[(3-nitrophenyl)methylideneamino]methyl]naphthalen-2-ol.
What is the SMILES notation for 1-[(3-nitrophenyl)-[(3-nitrophenyl)methylideneamino]methyl]naphthalen-2-ol?
The canonical SMILES for 1-[(3-nitrophenyl)-[(3-nitrophenyl)methylideneamino]methyl]naphthalen-2-ol is O=[N+]([O-])c1cccc(/C=N/C(c2cccc([N+](=O)[O-])c2)c2c(O)ccc3ccccc23)c1.
What is the InChIKey of 1-[(3-nitrophenyl)-[(3-nitrophenyl)methylideneamino]methyl]naphthalen-2-ol?
The InChIKey is JYAWULZDJZOLBT-MFKUBSTISA-N. The full InChI is InChI=1S/C24H17N3O5/c28-22-12-11-17-6-1-2-10-21(17)23(22)24(18-7-4-9-20(14-18)27(31)32)25-15-16-5-3-8-19(13-16)26(29)30/h1-15,24,28H/b25-15+.
What are the key properties of 1-[(3-nitrophenyl)-[(3-nitrophenyl)methylideneamino]methyl]naphthalen-2-ol?
1-[(3-nitrophenyl)-[(3-nitrophenyl)methylideneamino]methyl]naphthalen-2-ol has a molecular weight of 427.42 g/mol, XLogP of 5.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-nitrophenyl)-[(3-nitrophenyl)methylideneamino]methyl]naphthalen-2-ol is sourced from PubChem (CID 135004238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).