N-[(Z)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-nitropyridin-2-amine

C20H15Cl3N4O4 — CID 126101173

About N-[(Z)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-nitropyridin-2-amine

N-[(Z)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-nitropyridin-2-amine (PubChem CID 126101173) has the molecular formula C20H15Cl3N4O4 and a molecular weight of 481.72 g/mol. Its IUPAC name is N-[(Z)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-nitropyridin-2-amine.

Molecular Properties

• Compound Name: N-[(Z)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-nitropyridin-2-amine
• PubChem CID: 126101173
• Molecular Formula: C20H15Cl3N4O4
• Molecular Weight: 481.72 g/mol
• Exact Mass: 480.02
• IUPAC Name: N-[(Z)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-nitropyridin-2-amine
• SMILES: COc1cc(/C=N\Nc2ncccc2[N+](=O)[O-])cc(Cl)c1OCc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C20H15Cl3N4O4/c1-30-18-8-12(10-25-26-20-17(27(28)29)3-2-6-24-20)7-16(23)19(18)31-11-13-4-5-14(21)9-15(13)22/h2-10H,11H2,1H3,(H,24,26)/b25-10-
• InChIKey: GJOBMMYQUFRZAV-MRUKODCESA-N
• XLogP: 5.98
• TPSA: 98.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.72
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-nitropyridin-2-amine?

The IUPAC name of N-[(Z)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-nitropyridin-2-amine (CID 126101173) is N-[(Z)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-nitropyridin-2-amine.

What is the SMILES notation for N-[(Z)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-nitropyridin-2-amine?

The canonical SMILES for N-[(Z)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-nitropyridin-2-amine is COc1cc(/C=N\Nc2ncccc2[N+](=O)[O-])cc(Cl)c1OCc1ccc(Cl)cc1Cl.

What is the InChIKey of N-[(Z)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-nitropyridin-2-amine?

The InChIKey is GJOBMMYQUFRZAV-MRUKODCESA-N. The full InChI is InChI=1S/C20H15Cl3N4O4/c1-30-18-8-12(10-25-26-20-17(27(28)29)3-2-6-24-20)7-16(23)19(18)31-11-13-4-5-14(21)9-15(13)22/h2-10H,11H2,1H3,(H,24,26)/b25-10-.

What are the key properties of N-[(Z)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-nitropyridin-2-amine?

N-[(Z)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-nitropyridin-2-amine has a molecular weight of 481.72 g/mol, XLogP of 5.98, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-nitropyridin-2-amine is sourced from PubChem (CID 126101173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).