1-amino-2-(4-nitrophenyl)anthracene-9,10-dione

C20H12N2O4 — CID 174815967

IUPAC1-amino-2-(4-nitrophenyl)anthracene-9,10-dione
SMILESNc1c(-c2ccc([N+](=O)[O-])cc2)ccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C20H12N2O4/c21-18-13(11-5-7-12(8-6-11)22(25)26)9-10-16-17(18)20(24)15-4-2-1-3-14(15)19(16)23/h1-10H,21H2
InChIKeyIXUHLZJYQFUERU-UHFFFAOYSA-N
MW344.33 g/mol
LogP3.62
Rot. Bonds2

About 1-amino-2-(4-nitrophenyl)anthracene-9,10-dione

1-amino-2-(4-nitrophenyl)anthracene-9,10-dione (PubChem CID 174815967) has the molecular formula C20H12N2O4 and a molecular weight of 344.33 g/mol. Its IUPAC name is 1-amino-2-(4-nitrophenyl)anthracene-9,10-dione.

Molecular Properties

Compound Name1-amino-2-(4-nitrophenyl)anthracene-9,10-dione
PubChem CID174815967
Molecular FormulaC20H12N2O4
Molecular Weight344.33 g/mol
Exact Mass344.08
IUPAC Name1-amino-2-(4-nitrophenyl)anthracene-9,10-dione
SMILESNc1c(-c2ccc([N+](=O)[O-])cc2)ccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C20H12N2O4/c21-18-13(11-5-7-12(8-6-11)22(25)26)9-10-16-17(18)20(24)15-4-2-1-3-14(15)19(16)23/h1-10H,21H2
InChIKeyIXUHLZJYQFUERU-UHFFFAOYSA-N
XLogP3.62
TPSA103.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.33
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

6-(4-aminophenyl)-2,3-bis(4-nitrophenyl)aniline
CID 174929403
2-amino-4-(4-nitrophenyl)indeno[1,2-d]pyrimidin-5-one
CID 127028908
1-(4-nitrophenyl)-2-[2-[2-[2-(4-nitrophenyl)phenyl]phenyl]phenyl]benzene
CID 102592061
1,2-diamino-5-nitroanthracene-9,10-dione
CID 67822246
1-(4-nitroanilino)anthracene-9,10-dione
CID 631257
1-amino-2-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]anthracene-9,10-dione
CID 4540474
1-amino-2-sulfanylanthracene-9,10-dione
CID 2749871
2-(4-nitrophenyl)benzo[f][1]benzofuran-4,9-dione
CID 14592583
2,3-bis(4-nitrophenyl)naphthalen-1-amine
CID 139604402
(4-nitrophenyl)methyl 9,10-dioxoanthracene-1-carboxylate
CID 7969782
2,6-difluoro-3-(4-nitrophenyl)aniline
CID 165455095
6-nitro-9,10-dioxoanthracene-1-sulfonic acid
CID 21410236

Frequently Asked Questions

What is the IUPAC name of 1-amino-2-(4-nitrophenyl)anthracene-9,10-dione?
The IUPAC name of 1-amino-2-(4-nitrophenyl)anthracene-9,10-dione (CID 174815967) is 1-amino-2-(4-nitrophenyl)anthracene-9,10-dione.
What is the SMILES notation for 1-amino-2-(4-nitrophenyl)anthracene-9,10-dione?
The canonical SMILES for 1-amino-2-(4-nitrophenyl)anthracene-9,10-dione is Nc1c(-c2ccc([N+](=O)[O-])cc2)ccc2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 1-amino-2-(4-nitrophenyl)anthracene-9,10-dione?
The InChIKey is IXUHLZJYQFUERU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12N2O4/c21-18-13(11-5-7-12(8-6-11)22(25)26)9-10-16-17(18)20(24)15-4-2-1-3-14(15)19(16)23/h1-10H,21H2.
What are the key properties of 1-amino-2-(4-nitrophenyl)anthracene-9,10-dione?
1-amino-2-(4-nitrophenyl)anthracene-9,10-dione has a molecular weight of 344.33 g/mol, XLogP of 3.62, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-(4-nitrophenyl)anthracene-9,10-dione is sourced from PubChem (CID 174815967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).