1,4-dianilino-5-hydroxy-8-nitroanthracene-9,10-dione

C26H17N3O5 — CID 14597507

IUPAC1,4-dianilino-5-hydroxy-8-nitroanthracene-9,10-dione
SMILESO=C1c2c(O)ccc([N+](=O)[O-])c2C(=O)c2c(Nc3ccccc3)ccc(Nc3ccccc3)c21
InChIInChI=1S/C26H17N3O5/c30-20-14-13-19(29(33)34)23-24(20)26(32)22-18(28-16-9-5-2-6-10-16)12-11-17(21(22)25(23)31)27-15-7-3-1-4-8-15/h1-14,27-28,30H
InChIKeyGGQADPAYPSXAMP-UHFFFAOYSA-N
MW451.44 g/mol
LogP5.56
Rot. Bonds5

About 1,4-dianilino-5-hydroxy-8-nitroanthracene-9,10-dione

1,4-dianilino-5-hydroxy-8-nitroanthracene-9,10-dione (PubChem CID 14597507) has the molecular formula C26H17N3O5 and a molecular weight of 451.44 g/mol. Its IUPAC name is 1,4-dianilino-5-hydroxy-8-nitroanthracene-9,10-dione.

Molecular Properties

Compound Name1,4-dianilino-5-hydroxy-8-nitroanthracene-9,10-dione
PubChem CID14597507
Molecular FormulaC26H17N3O5
Molecular Weight451.44 g/mol
Exact Mass451.12
IUPAC Name1,4-dianilino-5-hydroxy-8-nitroanthracene-9,10-dione
SMILESO=C1c2c(O)ccc([N+](=O)[O-])c2C(=O)c2c(Nc3ccccc3)ccc(Nc3ccccc3)c21
InChIInChI=1S/C26H17N3O5/c30-20-14-13-19(29(33)34)23-24(20)26(32)22-18(28-16-9-5-2-6-10-16)12-11-17(21(22)25(23)31)27-15-7-3-1-4-8-15/h1-14,27-28,30H
InChIKeyGGQADPAYPSXAMP-UHFFFAOYSA-N
XLogP5.56
TPSA121.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.44
LogP ≤ 55.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(4,5-dihydroxy-8-nitro-9,10-dioxoanthracen-1-yl)amino]benzamide
CID 163633258
(5-anilino-4,8-dihydroxy-9-methylidene-10-oxoanthracen-1-yl)-methyl-oxoazanium
CID 88960686
1,4,5-trihydroxy-8-nitroanthracene-9,10-dione
CID 3116509
copper;1,8-dihydroxy-4,5-dinitroanthracene-9,10-dione
CID 174738241
1,8-dihydroxy-4-(2-hydroxyethylamino)-5-nitroanthracene-9,10-dione
CID 134486690
1,8-dihydroxy-2,4,5-trinitroanthracene-9,10-dione
CID 5484961
1-hydroxy-4,5,8-tris(4-methylanilino)anthracene-9,10-dione
CID 14597527
N-(8-acetamido-4,5-dinitro-9,10-dioxoanthracen-1-yl)acetamide
CID 5485377
1,8-dihydroxy-4-nitro-5-thiophen-2-ylanthracene-9,10-dione
CID 154412233
4-anilino-3-nitrobenzoic acid
CID 3824366
N-[4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]benzamide
CID 21486214
2-[4-[(4,5-dihydroxy-8-nitro-9,10-dioxoanthracen-1-yl)amino]phenyl]ethyl N-[1-(3-prop-1-en-2-ylphenyl)ethyl]carbamate
CID 143011553

Frequently Asked Questions

What is the IUPAC name of 1,4-dianilino-5-hydroxy-8-nitroanthracene-9,10-dione?
The IUPAC name of 1,4-dianilino-5-hydroxy-8-nitroanthracene-9,10-dione (CID 14597507) is 1,4-dianilino-5-hydroxy-8-nitroanthracene-9,10-dione.
What is the SMILES notation for 1,4-dianilino-5-hydroxy-8-nitroanthracene-9,10-dione?
The canonical SMILES for 1,4-dianilino-5-hydroxy-8-nitroanthracene-9,10-dione is O=C1c2c(O)ccc([N+](=O)[O-])c2C(=O)c2c(Nc3ccccc3)ccc(Nc3ccccc3)c21.
What is the InChIKey of 1,4-dianilino-5-hydroxy-8-nitroanthracene-9,10-dione?
The InChIKey is GGQADPAYPSXAMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17N3O5/c30-20-14-13-19(29(33)34)23-24(20)26(32)22-18(28-16-9-5-2-6-10-16)12-11-17(21(22)25(23)31)27-15-7-3-1-4-8-15/h1-14,27-28,30H.
What are the key properties of 1,4-dianilino-5-hydroxy-8-nitroanthracene-9,10-dione?
1,4-dianilino-5-hydroxy-8-nitroanthracene-9,10-dione has a molecular weight of 451.44 g/mol, XLogP of 5.56, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dianilino-5-hydroxy-8-nitroanthracene-9,10-dione is sourced from PubChem (CID 14597507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).