5-amino-8-anilino-3-(methylideneamino)-1,4-dioxonaphthalene-2-carbonitrile;iodomethane

C21H21I3N4O2 — CID 90712455

IUPAC5-amino-8-anilino-3-(methylideneamino)-1,4-dioxonaphthalene-2-carbonitrile;iodomethane
SMILESC=NC1=C(C#N)C(=O)c2c(Nc3ccccc3)ccc(N)c2C1=O.CI.CI.CI
InChIInChI=1S/C18H12N4O2.3CH3I/c1-21-16-11(9-19)17(23)15-13(22-10-5-3-2-4-6-10)8-7-12(20)14(15)18(16)24;3*1-2/h2-8,22H,1,20H2;3*1H3
InChIKeyLZCSUSAKWKXYIB-UHFFFAOYSA-N
MW742.14 g/mol
LogP6.02
Rot. Bonds3

About 5-amino-8-anilino-3-(methylideneamino)-1,4-dioxonaphthalene-2-carbonitrile;iodomethane

5-amino-8-anilino-3-(methylideneamino)-1,4-dioxonaphthalene-2-carbonitrile;iodomethane (PubChem CID 90712455) has the molecular formula C21H21I3N4O2 and a molecular weight of 742.14 g/mol. Its IUPAC name is 5-amino-8-anilino-3-(methylideneamino)-1,4-dioxonaphthalene-2-carbonitrile;iodomethane.

Molecular Properties

Compound Name5-amino-8-anilino-3-(methylideneamino)-1,4-dioxonaphthalene-2-carbonitrile;iodomethane
PubChem CID90712455
Molecular FormulaC21H21I3N4O2
Molecular Weight742.14 g/mol
Exact Mass741.88
IUPAC Name5-amino-8-anilino-3-(methylideneamino)-1,4-dioxonaphthalene-2-carbonitrile;iodomethane
SMILESC=NC1=C(C#N)C(=O)c2c(Nc3ccccc3)ccc(N)c2C1=O.CI.CI.CI
InChIInChI=1S/C18H12N4O2.3CH3I/c1-21-16-11(9-19)17(23)15-13(22-10-5-3-2-4-6-10)8-7-12(20)14(15)18(16)24;3*1-2/h2-8,22H,1,20H2;3*1H3
InChIKeyLZCSUSAKWKXYIB-UHFFFAOYSA-N
XLogP6.02
TPSA108.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.14
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-8-anilino-3-(methylideneamino)-1,4-dioxonaphthalene-2-carbonitrile;iodomethane?
The IUPAC name of 5-amino-8-anilino-3-(methylideneamino)-1,4-dioxonaphthalene-2-carbonitrile;iodomethane (CID 90712455) is 5-amino-8-anilino-3-(methylideneamino)-1,4-dioxonaphthalene-2-carbonitrile;iodomethane.
What is the SMILES notation for 5-amino-8-anilino-3-(methylideneamino)-1,4-dioxonaphthalene-2-carbonitrile;iodomethane?
The canonical SMILES for 5-amino-8-anilino-3-(methylideneamino)-1,4-dioxonaphthalene-2-carbonitrile;iodomethane is C=NC1=C(C#N)C(=O)c2c(Nc3ccccc3)ccc(N)c2C1=O.CI.CI.CI.
What is the InChIKey of 5-amino-8-anilino-3-(methylideneamino)-1,4-dioxonaphthalene-2-carbonitrile;iodomethane?
The InChIKey is LZCSUSAKWKXYIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N4O2.3CH3I/c1-21-16-11(9-19)17(23)15-13(22-10-5-3-2-4-6-10)8-7-12(20)14(15)18(16)24;3*1-2/h2-8,22H,1,20H2;3*1H3.
What are the key properties of 5-amino-8-anilino-3-(methylideneamino)-1,4-dioxonaphthalene-2-carbonitrile;iodomethane?
5-amino-8-anilino-3-(methylideneamino)-1,4-dioxonaphthalene-2-carbonitrile;iodomethane has a molecular weight of 742.14 g/mol, XLogP of 6.02, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-8-anilino-3-(methylideneamino)-1,4-dioxonaphthalene-2-carbonitrile;iodomethane is sourced from PubChem (CID 90712455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).