N-(4-nitrophenyl)-3-[(4-nitrophenyl)iminomethyl]-2H-chromen-4-amine

C22H16N4O5 — CID 139255658

IUPACN-(4-nitrophenyl)-3-[(4-nitrophenyl)iminomethyl]-2H-chromen-4-amine
SMILESO=[N+]([O-])c1ccc(/N=C\C2=C(Nc3ccc([N+](=O)[O-])cc3)c3ccccc3OC2)cc1
InChIInChI=1S/C22H16N4O5/c27-25(28)18-9-5-16(6-10-18)23-13-15-14-31-21-4-2-1-3-20(21)22(15)24-17-7-11-19(12-8-17)26(29)30/h1-13,24H,14H2/b23-13-
InChIKeyROLWOVMXRMOODS-QRVIBDJDSA-N
MW416.39 g/mol
LogP5.12
Rot. Bonds6

About N-(4-nitrophenyl)-3-[(4-nitrophenyl)iminomethyl]-2H-chromen-4-amine

N-(4-nitrophenyl)-3-[(4-nitrophenyl)iminomethyl]-2H-chromen-4-amine (PubChem CID 139255658) has the molecular formula C22H16N4O5 and a molecular weight of 416.39 g/mol. Its IUPAC name is N-(4-nitrophenyl)-3-[(4-nitrophenyl)iminomethyl]-2H-chromen-4-amine.

Molecular Properties

Compound NameN-(4-nitrophenyl)-3-[(4-nitrophenyl)iminomethyl]-2H-chromen-4-amine
PubChem CID139255658
Molecular FormulaC22H16N4O5
Molecular Weight416.39 g/mol
Exact Mass416.11
IUPAC NameN-(4-nitrophenyl)-3-[(4-nitrophenyl)iminomethyl]-2H-chromen-4-amine
SMILESO=[N+]([O-])c1ccc(/N=C\C2=C(Nc3ccc([N+](=O)[O-])cc3)c3ccccc3OC2)cc1
InChIInChI=1S/C22H16N4O5/c27-25(28)18-9-5-16(6-10-18)23-13-15-14-31-21-4-2-1-3-20(21)22(15)24-17-7-11-19(12-8-17)26(29)30/h1-13,24H,14H2/b23-13-
InChIKeyROLWOVMXRMOODS-QRVIBDJDSA-N
XLogP5.12
TPSA119.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.39
LogP ≤ 55.12
H-Bond Donors ≤ 51
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'}

Analyze N-(4-nitrophenyl)-3-[(4-nitrophenyl)iminomethyl]-2H-chromen-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(4-nitrophenyl)-3-[(4-nitrophenyl)iminomethyl]-2H-chromen-4-amine?
The IUPAC name of N-(4-nitrophenyl)-3-[(4-nitrophenyl)iminomethyl]-2H-chromen-4-amine (CID 139255658) is N-(4-nitrophenyl)-3-[(4-nitrophenyl)iminomethyl]-2H-chromen-4-amine.
What is the SMILES notation for N-(4-nitrophenyl)-3-[(4-nitrophenyl)iminomethyl]-2H-chromen-4-amine?
The canonical SMILES for N-(4-nitrophenyl)-3-[(4-nitrophenyl)iminomethyl]-2H-chromen-4-amine is O=[N+]([O-])c1ccc(/N=C\C2=C(Nc3ccc([N+](=O)[O-])cc3)c3ccccc3OC2)cc1.
What is the InChIKey of N-(4-nitrophenyl)-3-[(4-nitrophenyl)iminomethyl]-2H-chromen-4-amine?
The InChIKey is ROLWOVMXRMOODS-QRVIBDJDSA-N. The full InChI is InChI=1S/C22H16N4O5/c27-25(28)18-9-5-16(6-10-18)23-13-15-14-31-21-4-2-1-3-20(21)22(15)24-17-7-11-19(12-8-17)26(29)30/h1-13,24H,14H2/b23-13-.
What are the key properties of N-(4-nitrophenyl)-3-[(4-nitrophenyl)iminomethyl]-2H-chromen-4-amine?
N-(4-nitrophenyl)-3-[(4-nitrophenyl)iminomethyl]-2H-chromen-4-amine has a molecular weight of 416.39 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-nitrophenyl)-3-[(4-nitrophenyl)iminomethyl]-2H-chromen-4-amine is sourced from PubChem (CID 139255658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).