1,2-diamino-5-nitroanthracene-9,10-dione

C14H9N3O4 — CID 67822246

IUPAC1,2-diamino-5-nitroanthracene-9,10-dione
SMILESNc1ccc2c(c1N)C(=O)c1cccc([N+](=O)[O-])c1C2=O
InChIInChI=1S/C14H9N3O4/c15-8-5-4-7-11(12(8)16)14(19)6-2-1-3-9(17(20)21)10(6)13(7)18/h1-5H,15-16H2
InChIKeyBFTAEIJDNCWBIX-UHFFFAOYSA-N
MW283.24 g/mol
LogP1.53
Rot. Bonds1

About 1,2-diamino-5-nitroanthracene-9,10-dione

1,2-diamino-5-nitroanthracene-9,10-dione (PubChem CID 67822246) has the molecular formula C14H9N3O4 and a molecular weight of 283.24 g/mol. Its IUPAC name is 1,2-diamino-5-nitroanthracene-9,10-dione.

Molecular Properties

Compound Name1,2-diamino-5-nitroanthracene-9,10-dione
PubChem CID67822246
Molecular FormulaC14H9N3O4
Molecular Weight283.24 g/mol
Exact Mass283.06
IUPAC Name1,2-diamino-5-nitroanthracene-9,10-dione
SMILESNc1ccc2c(c1N)C(=O)c1cccc([N+](=O)[O-])c1C2=O
InChIInChI=1S/C14H9N3O4/c15-8-5-4-7-11(12(8)16)14(19)6-2-1-3-9(17(20)21)10(6)13(7)18/h1-5H,15-16H2
InChIKeyBFTAEIJDNCWBIX-UHFFFAOYSA-N
XLogP1.53
TPSA129.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.24
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

1,2,5,6-tetraaminoanthracene-9,10-dione
CID 59253850
sodium;1-nitroanthracene-9,10-dione;sulfanide
CID 174790562
1-amino-4,8-dinitro-9,10-dioxoanthracene-2-sulfonic acid
CID 23463685
1-amino-4,8-dinitro-9,10-dioxoanthracene-2-sulfonyl chloride
CID 54005549
1,8-dinitroanthracene-9,10-dione;ethanol
CID 159527606
1-(2-nitrophenyl)anthracene-9,10-dione
CID 624934
1-amino-2-(4-nitrophenyl)anthracene-9,10-dione
CID 174815967
4-nitroisoindole-1,3-dione
CID 11779
11-nitrobenzo[a]phenalen-7-one
CID 11821842
6-nitro-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one
CID 15579019
7-methoxy-6-methyl-1-nitroanthracene-9,10-dione
CID 134936765
4-nitro-2-benzofuran-1,3-dione
CID 21631

Frequently Asked Questions

What is the IUPAC name of 1,2-diamino-5-nitroanthracene-9,10-dione?
The IUPAC name of 1,2-diamino-5-nitroanthracene-9,10-dione (CID 67822246) is 1,2-diamino-5-nitroanthracene-9,10-dione.
What is the SMILES notation for 1,2-diamino-5-nitroanthracene-9,10-dione?
The canonical SMILES for 1,2-diamino-5-nitroanthracene-9,10-dione is Nc1ccc2c(c1N)C(=O)c1cccc([N+](=O)[O-])c1C2=O.
What is the InChIKey of 1,2-diamino-5-nitroanthracene-9,10-dione?
The InChIKey is BFTAEIJDNCWBIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N3O4/c15-8-5-4-7-11(12(8)16)14(19)6-2-1-3-9(17(20)21)10(6)13(7)18/h1-5H,15-16H2.
What are the key properties of 1,2-diamino-5-nitroanthracene-9,10-dione?
1,2-diamino-5-nitroanthracene-9,10-dione has a molecular weight of 283.24 g/mol, XLogP of 1.53, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-diamino-5-nitroanthracene-9,10-dione is sourced from PubChem (CID 67822246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).