N-(naphthalen-2-ylmethylideneamino)-4-nitroaniline

C17H13N3O2 — CID 4505951

IUPACN-(naphthalen-2-ylmethylideneamino)-4-nitroaniline
SMILESO=[N+]([O-])c1ccc(NN=Cc2ccc3ccccc3c2)cc1
InChIInChI=1S/C17H13N3O2/c21-20(22)17-9-7-16(8-10-17)19-18-12-13-5-6-14-3-1-2-4-15(14)11-13/h1-12,19H
InChIKeyOPISKLSHKIQGDW-UHFFFAOYSA-N
MW291.31 g/mol
LogP4.19
Rot. Bonds4

About N-(naphthalen-2-ylmethylideneamino)-4-nitroaniline

N-(naphthalen-2-ylmethylideneamino)-4-nitroaniline (PubChem CID 4505951) has the molecular formula C17H13N3O2 and a molecular weight of 291.31 g/mol. Its IUPAC name is N-(naphthalen-2-ylmethylideneamino)-4-nitroaniline.

Molecular Properties

Compound NameN-(naphthalen-2-ylmethylideneamino)-4-nitroaniline
PubChem CID4505951
Molecular FormulaC17H13N3O2
Molecular Weight291.31 g/mol
Exact Mass291.10
IUPAC NameN-(naphthalen-2-ylmethylideneamino)-4-nitroaniline
SMILESO=[N+]([O-])c1ccc(NN=Cc2ccc3ccccc3c2)cc1
InChIInChI=1S/C17H13N3O2/c21-20(22)17-9-7-16(8-10-17)19-18-12-13-5-6-14-3-1-2-4-15(14)11-13/h1-12,19H
InChIKeyOPISKLSHKIQGDW-UHFFFAOYSA-N
XLogP4.19
TPSA67.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_naphth_A(5)', '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

4-nitro-N-[(E)-quinolin-6-ylmethylideneamino]aniline
CID 51682498
N-[(E)-benzylideneamino]-4-nitroaniline
CID 6436771
4-methyl-N-[(Z)-(4-nitrophenyl)methylideneamino]aniline
CID 5377402
N-[(Z)-naphthalen-2-ylmethylideneamino]-2-(4-nitrophenoxy)acetamide
CID 5414565
N-[(E)-naphthalen-2-ylmethylideneamino]-2-(4-nitrophenoxy)acetamide
CID 6896409
N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-4-nitroaniline
CID 6131990
2-bromo-4-[(Z)-[(4-nitrophenyl)hydrazinylidene]methyl]phenol
CID 136913851
4-methoxy-N-[(E)-(3-nitrophenyl)methylideneamino]aniline
CID 110509079
N-naphthalen-2-yl-1-(4-nitrophenyl)methanimine
CID 826826
4-nitro-N-[(Z)-[8-[(E)-[(4-nitrophenyl)hydrazinylidene]methyl]anthracen-1-yl]methylideneamino]aniline
CID 177457037
4-nitro-N-[(Z)-(4-pyrrol-1-ylphenyl)methylideneamino]aniline
CID 40606782
4-[(Z)-[(4-nitrophenyl)hydrazinylidene]methyl]benzoate
CID 7329457

Frequently Asked Questions

What is the IUPAC name of N-(naphthalen-2-ylmethylideneamino)-4-nitroaniline?
The IUPAC name of N-(naphthalen-2-ylmethylideneamino)-4-nitroaniline (CID 4505951) is N-(naphthalen-2-ylmethylideneamino)-4-nitroaniline.
What is the SMILES notation for N-(naphthalen-2-ylmethylideneamino)-4-nitroaniline?
The canonical SMILES for N-(naphthalen-2-ylmethylideneamino)-4-nitroaniline is O=[N+]([O-])c1ccc(NN=Cc2ccc3ccccc3c2)cc1.
What is the InChIKey of N-(naphthalen-2-ylmethylideneamino)-4-nitroaniline?
The InChIKey is OPISKLSHKIQGDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O2/c21-20(22)17-9-7-16(8-10-17)19-18-12-13-5-6-14-3-1-2-4-15(14)11-13/h1-12,19H.
What are the key properties of N-(naphthalen-2-ylmethylideneamino)-4-nitroaniline?
N-(naphthalen-2-ylmethylideneamino)-4-nitroaniline has a molecular weight of 291.31 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(naphthalen-2-ylmethylideneamino)-4-nitroaniline is sourced from PubChem (CID 4505951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).