6-amino-2-anilino-5-[(8-hydroxy-9,10-dioxoanthracen-1-yl)diazenyl]-4-methylpyridine-3-carbonitrile

C27H18N6O3 — CID 118002102

IUPAC6-amino-2-anilino-5-[(8-hydroxy-9,10-dioxoanthracen-1-yl)diazenyl]-4-methylpyridine-3-carbonitrile
SMILESCc1c(C#N)c(Nc2ccccc2)nc(N)c1/N=N/c1cccc2c1C(=O)c1c(O)cccc1C2=O
InChIInChI=1S/C27H18N6O3/c1-14-18(13-28)27(30-15-7-3-2-4-8-15)31-26(29)23(14)33-32-19-11-5-9-16-21(19)25(36)22-17(24(16)35)10-6-12-20(22)34/h2-12,34H,1H3,(H3,29,30,31)/b33-32+
InChIKeyKLDZEKSSZRHYBF-ULIFNZDWSA-N
MW474.48 g/mol
LogP5.48
Rot. Bonds4

About 6-amino-2-anilino-5-[(8-hydroxy-9,10-dioxoanthracen-1-yl)diazenyl]-4-methylpyridine-3-carbonitrile

6-amino-2-anilino-5-[(8-hydroxy-9,10-dioxoanthracen-1-yl)diazenyl]-4-methylpyridine-3-carbonitrile (PubChem CID 118002102) has the molecular formula C27H18N6O3 and a molecular weight of 474.48 g/mol. Its IUPAC name is 6-amino-2-anilino-5-[(8-hydroxy-9,10-dioxoanthracen-1-yl)diazenyl]-4-methylpyridine-3-carbonitrile.

Molecular Properties

Compound Name6-amino-2-anilino-5-[(8-hydroxy-9,10-dioxoanthracen-1-yl)diazenyl]-4-methylpyridine-3-carbonitrile
PubChem CID118002102
Molecular FormulaC27H18N6O3
Molecular Weight474.48 g/mol
Exact Mass474.14
IUPAC Name6-amino-2-anilino-5-[(8-hydroxy-9,10-dioxoanthracen-1-yl)diazenyl]-4-methylpyridine-3-carbonitrile
SMILESCc1c(C#N)c(Nc2ccccc2)nc(N)c1/N=N/c1cccc2c1C(=O)c1c(O)cccc1C2=O
InChIInChI=1S/C27H18N6O3/c1-14-18(13-28)27(30-15-7-3-2-4-8-15)31-26(29)23(14)33-32-19-11-5-9-16-21(19)25(36)22-17(24(16)35)10-6-12-20(22)34/h2-12,34H,1H3,(H3,29,30,31)/b33-32+
InChIKeyKLDZEKSSZRHYBF-ULIFNZDWSA-N
XLogP5.48
TPSA153.82 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.48
LogP ≤ 55.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-amino-2-anilino-5-[(8-hydroxy-9,10-dioxoanthracen-1-yl)diazenyl]-4-methylpyridine-3-carbonitrile?
The IUPAC name of 6-amino-2-anilino-5-[(8-hydroxy-9,10-dioxoanthracen-1-yl)diazenyl]-4-methylpyridine-3-carbonitrile (CID 118002102) is 6-amino-2-anilino-5-[(8-hydroxy-9,10-dioxoanthracen-1-yl)diazenyl]-4-methylpyridine-3-carbonitrile.
What is the SMILES notation for 6-amino-2-anilino-5-[(8-hydroxy-9,10-dioxoanthracen-1-yl)diazenyl]-4-methylpyridine-3-carbonitrile?
The canonical SMILES for 6-amino-2-anilino-5-[(8-hydroxy-9,10-dioxoanthracen-1-yl)diazenyl]-4-methylpyridine-3-carbonitrile is Cc1c(C#N)c(Nc2ccccc2)nc(N)c1/N=N/c1cccc2c1C(=O)c1c(O)cccc1C2=O.
What is the InChIKey of 6-amino-2-anilino-5-[(8-hydroxy-9,10-dioxoanthracen-1-yl)diazenyl]-4-methylpyridine-3-carbonitrile?
The InChIKey is KLDZEKSSZRHYBF-ULIFNZDWSA-N. The full InChI is InChI=1S/C27H18N6O3/c1-14-18(13-28)27(30-15-7-3-2-4-8-15)31-26(29)23(14)33-32-19-11-5-9-16-21(19)25(36)22-17(24(16)35)10-6-12-20(22)34/h2-12,34H,1H3,(H3,29,30,31)/b33-32+.
What are the key properties of 6-amino-2-anilino-5-[(8-hydroxy-9,10-dioxoanthracen-1-yl)diazenyl]-4-methylpyridine-3-carbonitrile?
6-amino-2-anilino-5-[(8-hydroxy-9,10-dioxoanthracen-1-yl)diazenyl]-4-methylpyridine-3-carbonitrile has a molecular weight of 474.48 g/mol, XLogP of 5.48, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-anilino-5-[(8-hydroxy-9,10-dioxoanthracen-1-yl)diazenyl]-4-methylpyridine-3-carbonitrile is sourced from PubChem (CID 118002102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).