3-[(4,5-dihydroxy-8-nitro-9,10-dioxoanthracen-1-yl)amino]benzamide

C21H13N3O7 — CID 163633258

IUPAC3-[(4,5-dihydroxy-8-nitro-9,10-dioxoanthracen-1-yl)amino]benzamide
SMILESNC(=O)c1cccc(Nc2ccc(O)c3c2C(=O)c2c([N+](=O)[O-])ccc(O)c2C3=O)c1
InChIInChI=1S/C21H13N3O7/c22-21(29)9-2-1-3-10(8-9)23-11-4-6-13(25)17-15(11)19(27)16-12(24(30)31)5-7-14(26)18(16)20(17)28/h1-8,23,25-26H,(H2,22,29)
InChIKeyHXXWPOMWWBSCEI-UHFFFAOYSA-N
MW419.35 g/mol
LogP2.62
Rot. Bonds4

About 3-[(4,5-dihydroxy-8-nitro-9,10-dioxoanthracen-1-yl)amino]benzamide

3-[(4,5-dihydroxy-8-nitro-9,10-dioxoanthracen-1-yl)amino]benzamide (PubChem CID 163633258) has the molecular formula C21H13N3O7 and a molecular weight of 419.35 g/mol. Its IUPAC name is 3-[(4,5-dihydroxy-8-nitro-9,10-dioxoanthracen-1-yl)amino]benzamide.

Molecular Properties

Compound Name3-[(4,5-dihydroxy-8-nitro-9,10-dioxoanthracen-1-yl)amino]benzamide
PubChem CID163633258
Molecular FormulaC21H13N3O7
Molecular Weight419.35 g/mol
Exact Mass419.08
IUPAC Name3-[(4,5-dihydroxy-8-nitro-9,10-dioxoanthracen-1-yl)amino]benzamide
SMILESNC(=O)c1cccc(Nc2ccc(O)c3c2C(=O)c2c([N+](=O)[O-])ccc(O)c2C3=O)c1
InChIInChI=1S/C21H13N3O7/c22-21(29)9-2-1-3-10(8-9)23-11-4-6-13(25)17-15(11)19(27)16-12(24(30)31)5-7-14(26)18(16)20(17)28/h1-8,23,25-26H,(H2,22,29)
InChIKeyHXXWPOMWWBSCEI-UHFFFAOYSA-N
XLogP2.62
TPSA172.86 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.35
LogP ≤ 52.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', '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

1,4-dianilino-5-hydroxy-8-nitroanthracene-9,10-dione
CID 14597507
3-(4-bromo-2-nitroanilino)benzamide
CID 107810089
1,4,5-trihydroxy-8-nitroanthracene-9,10-dione
CID 3116509
copper;1,8-dihydroxy-4,5-dinitroanthracene-9,10-dione
CID 174738241
4-(3-aminoanilino)-3-nitrobenzamide
CID 43448379
1,8-dihydroxy-4-(2-hydroxyethylamino)-5-nitroanthracene-9,10-dione
CID 134486690
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
1,8-dihydroxy-2,4,5-trinitroanthracene-9,10-dione
CID 5484961
(5-anilino-4,8-dihydroxy-9-methylidene-10-oxoanthracen-1-yl)-methyl-oxoazanium
CID 88960686
N-(8-acetamido-4,5-dinitro-9,10-dioxoanthracen-1-yl)acetamide
CID 5485377
3-(4-iodo-2-nitroanilino)benzoic acid
CID 66064658
4-(3,4-dimethylanilino)-3-nitrobenzamide
CID 4876320

Frequently Asked Questions

What is the IUPAC name of 3-[(4,5-dihydroxy-8-nitro-9,10-dioxoanthracen-1-yl)amino]benzamide?
The IUPAC name of 3-[(4,5-dihydroxy-8-nitro-9,10-dioxoanthracen-1-yl)amino]benzamide (CID 163633258) is 3-[(4,5-dihydroxy-8-nitro-9,10-dioxoanthracen-1-yl)amino]benzamide.
What is the SMILES notation for 3-[(4,5-dihydroxy-8-nitro-9,10-dioxoanthracen-1-yl)amino]benzamide?
The canonical SMILES for 3-[(4,5-dihydroxy-8-nitro-9,10-dioxoanthracen-1-yl)amino]benzamide is NC(=O)c1cccc(Nc2ccc(O)c3c2C(=O)c2c([N+](=O)[O-])ccc(O)c2C3=O)c1.
What is the InChIKey of 3-[(4,5-dihydroxy-8-nitro-9,10-dioxoanthracen-1-yl)amino]benzamide?
The InChIKey is HXXWPOMWWBSCEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13N3O7/c22-21(29)9-2-1-3-10(8-9)23-11-4-6-13(25)17-15(11)19(27)16-12(24(30)31)5-7-14(26)18(16)20(17)28/h1-8,23,25-26H,(H2,22,29).
What are the key properties of 3-[(4,5-dihydroxy-8-nitro-9,10-dioxoanthracen-1-yl)amino]benzamide?
3-[(4,5-dihydroxy-8-nitro-9,10-dioxoanthracen-1-yl)amino]benzamide has a molecular weight of 419.35 g/mol, XLogP of 2.62, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,5-dihydroxy-8-nitro-9,10-dioxoanthracen-1-yl)amino]benzamide is sourced from PubChem (CID 163633258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).