N-[bis(4-methoxyphenyl)methylideneamino]-2,4-dinitroaniline

C21H18N4O6 — CID 4688616

IUPACN-[bis(4-methoxyphenyl)methylideneamino]-2,4-dinitroaniline
SMILESCOc1ccc(C(=NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccc(OC)cc2)cc1
InChIInChI=1S/C21H18N4O6/c1-30-17-8-3-14(4-9-17)21(15-5-10-18(31-2)11-6-15)23-22-19-12-7-16(24(26)27)13-20(19)25(28)29/h3-13,22H,1-2H3
InChIKeyJMXJEKGSYJRAJZ-UHFFFAOYSA-N
MW422.40 g/mol
LogP4.38
Rot. Bonds8

About N-[bis(4-methoxyphenyl)methylideneamino]-2,4-dinitroaniline

N-[bis(4-methoxyphenyl)methylideneamino]-2,4-dinitroaniline (PubChem CID 4688616) has the molecular formula C21H18N4O6 and a molecular weight of 422.40 g/mol. Its IUPAC name is N-[bis(4-methoxyphenyl)methylideneamino]-2,4-dinitroaniline.

Molecular Properties

Compound NameN-[bis(4-methoxyphenyl)methylideneamino]-2,4-dinitroaniline
PubChem CID4688616
Molecular FormulaC21H18N4O6
Molecular Weight422.40 g/mol
Exact Mass422.12
IUPAC NameN-[bis(4-methoxyphenyl)methylideneamino]-2,4-dinitroaniline
SMILESCOc1ccc(C(=NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccc(OC)cc2)cc1
InChIInChI=1S/C21H18N4O6/c1-30-17-8-3-14(4-9-17)21(15-5-10-18(31-2)11-6-15)23-22-19-12-7-16(24(26)27)13-20(19)25(28)29/h3-13,22H,1-2H3
InChIKeyJMXJEKGSYJRAJZ-UHFFFAOYSA-N
XLogP4.38
TPSA129.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.40
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 N-[bis(4-methoxyphenyl)methylideneamino]-2,4-dinitroaniline?
The IUPAC name of N-[bis(4-methoxyphenyl)methylideneamino]-2,4-dinitroaniline (CID 4688616) is N-[bis(4-methoxyphenyl)methylideneamino]-2,4-dinitroaniline.
What is the SMILES notation for N-[bis(4-methoxyphenyl)methylideneamino]-2,4-dinitroaniline?
The canonical SMILES for N-[bis(4-methoxyphenyl)methylideneamino]-2,4-dinitroaniline is COc1ccc(C(=NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccc(OC)cc2)cc1.
What is the InChIKey of N-[bis(4-methoxyphenyl)methylideneamino]-2,4-dinitroaniline?
The InChIKey is JMXJEKGSYJRAJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O6/c1-30-17-8-3-14(4-9-17)21(15-5-10-18(31-2)11-6-15)23-22-19-12-7-16(24(26)27)13-20(19)25(28)29/h3-13,22H,1-2H3.
What are the key properties of N-[bis(4-methoxyphenyl)methylideneamino]-2,4-dinitroaniline?
N-[bis(4-methoxyphenyl)methylideneamino]-2,4-dinitroaniline has a molecular weight of 422.40 g/mol, XLogP of 4.38, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[bis(4-methoxyphenyl)methylideneamino]-2,4-dinitroaniline is sourced from PubChem (CID 4688616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).