5-amino-6-nitronaphthalene-1,4-dione

C10H6N2O4 — CID 175334838

IUPAC5-amino-6-nitronaphthalene-1,4-dione
SMILESNc1c([N+](=O)[O-])ccc2c1C(=O)C=CC2=O
InChIInChI=1S/C10H6N2O4/c11-10-6(12(15)16)2-1-5-7(13)3-4-8(14)9(5)10/h1-4H,11H2
InChIKeyAFRIJEGOVOPOBF-UHFFFAOYSA-N
MW218.17 g/mol
LogP1.11
Rot. Bonds1

About 5-amino-6-nitronaphthalene-1,4-dione

5-amino-6-nitronaphthalene-1,4-dione (PubChem CID 175334838) has the molecular formula C10H6N2O4 and a molecular weight of 218.17 g/mol. Its IUPAC name is 5-amino-6-nitronaphthalene-1,4-dione.

Molecular Properties

Compound Name5-amino-6-nitronaphthalene-1,4-dione
PubChem CID175334838
Molecular FormulaC10H6N2O4
Molecular Weight218.17 g/mol
Exact Mass218.03
IUPAC Name5-amino-6-nitronaphthalene-1,4-dione
SMILESNc1c([N+](=O)[O-])ccc2c1C(=O)C=CC2=O
InChIInChI=1S/C10H6N2O4/c11-10-6(12(15)16)2-1-5-7(13)3-4-8(14)9(5)10/h1-4H,11H2
InChIKeyAFRIJEGOVOPOBF-UHFFFAOYSA-N
XLogP1.11
TPSA103.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.17
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', '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

3-nitro-6-(2,3,4,5,6-pentanitrophenyl)benzene-1,2-diamine
CID 57376603
3-methyl-6-nitrobenzene-1,2-diamine
CID 54544550
1,2-diamino-5-nitroanthracene-9,10-dione
CID 67822246
1-(2,6-diamino-3-nitrophenyl)ethanone
CID 163623643
N-(3-amino-2,4-dinitrophenyl)hydroxylamine
CID 4122102
2-fluoro-6-nitroaniline;hydrochloride
CID 169225840
2,4-dinitropyridin-3-amine
CID 19034991
2-bromo-6-nitro-3-(trifluoromethyl)aniline
CID 131372104
2-(4-nitrothiophen-3-yl)benzene-1,3-diamine
CID 22644261
3-amino-2-chloro-4-nitrobenzoic acid
CID 10488942
3-amino-2-hydroxy-4-nitrobenzenesulfonic acid
CID 54315805
7-nitroquinolin-8-amine
CID 12663942

Frequently Asked Questions

What is the IUPAC name of 5-amino-6-nitronaphthalene-1,4-dione?
The IUPAC name of 5-amino-6-nitronaphthalene-1,4-dione (CID 175334838) is 5-amino-6-nitronaphthalene-1,4-dione.
What is the SMILES notation for 5-amino-6-nitronaphthalene-1,4-dione?
The canonical SMILES for 5-amino-6-nitronaphthalene-1,4-dione is Nc1c([N+](=O)[O-])ccc2c1C(=O)C=CC2=O.
What is the InChIKey of 5-amino-6-nitronaphthalene-1,4-dione?
The InChIKey is AFRIJEGOVOPOBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6N2O4/c11-10-6(12(15)16)2-1-5-7(13)3-4-8(14)9(5)10/h1-4H,11H2.
What are the key properties of 5-amino-6-nitronaphthalene-1,4-dione?
5-amino-6-nitronaphthalene-1,4-dione has a molecular weight of 218.17 g/mol, XLogP of 1.11, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-6-nitronaphthalene-1,4-dione is sourced from PubChem (CID 175334838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).