4-amino-3,6-dinitrochromen-2-one

C9H5N3O6 — CID 4118754

IUPAC4-amino-3,6-dinitrochromen-2-one
SMILESNc1c([N+](=O)[O-])c(=O)oc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C9H5N3O6/c10-7-5-3-4(11(14)15)1-2-6(5)18-9(13)8(7)12(16)17/h1-3H,10H2
InChIKeyJMEGWCRHIMFPBR-UHFFFAOYSA-N
MW251.15 g/mol
LogP1.19
Rot. Bonds2

About 4-amino-3,6-dinitrochromen-2-one

4-amino-3,6-dinitrochromen-2-one (PubChem CID 4118754) has the molecular formula C9H5N3O6 and a molecular weight of 251.15 g/mol. Its IUPAC name is 4-amino-3,6-dinitrochromen-2-one.

Molecular Properties

Compound Name4-amino-3,6-dinitrochromen-2-one
PubChem CID4118754
Molecular FormulaC9H5N3O6
Molecular Weight251.15 g/mol
Exact Mass251.02
IUPAC Name4-amino-3,6-dinitrochromen-2-one
SMILESNc1c([N+](=O)[O-])c(=O)oc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C9H5N3O6/c10-7-5-3-4(11(14)15)1-2-6(5)18-9(13)8(7)12(16)17/h1-3H,10H2
InChIKeyJMEGWCRHIMFPBR-UHFFFAOYSA-N
XLogP1.19
TPSA142.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.15
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', '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

4-amino-7-methyl-3-nitrochromen-2-one
CID 88988269
4-(4-methylpiperazin-1-yl)-3,6-dinitrochromen-2-one
CID 3471221
2-(bromomethyl)-8-nitrobenzo[c]chromen-6-one
CID 11279054
4-methyl-6-nitro-2-oxochromene-3-carboxylic acid
CID 122370130
4-(3-amino-5-nitro-1-benzofuran-2-carbonyl)benzonitrile
CID 135057804
1-chloro-8-nitrobenzo[c]chromen-6-one
CID 10956750
4-methyl-3-(2-methylphenyl)-6-nitrochromen-2-one
CID 177149503
2-(3-amino-4-fluorophenyl)-6-nitrochromen-4-one
CID 82046626
sodium 6-bromo-4-hydroxy-3-nitrochromen-2-one
CID 54710982
sodium 6-chloro-4-hydroxy-3-nitrochromen-2-one
CID 54710981
8-nitrodibenzofuran-2-sulfonic acid
CID 22116861
sodium;6-chloro-4-hydroxy-3-nitrochromen-2-one;hydride
CID 173461461

Frequently Asked Questions

What is the IUPAC name of 4-amino-3,6-dinitrochromen-2-one?
The IUPAC name of 4-amino-3,6-dinitrochromen-2-one (CID 4118754) is 4-amino-3,6-dinitrochromen-2-one.
What is the SMILES notation for 4-amino-3,6-dinitrochromen-2-one?
The canonical SMILES for 4-amino-3,6-dinitrochromen-2-one is Nc1c([N+](=O)[O-])c(=O)oc2ccc([N+](=O)[O-])cc12.
What is the InChIKey of 4-amino-3,6-dinitrochromen-2-one?
The InChIKey is JMEGWCRHIMFPBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5N3O6/c10-7-5-3-4(11(14)15)1-2-6(5)18-9(13)8(7)12(16)17/h1-3H,10H2.
What are the key properties of 4-amino-3,6-dinitrochromen-2-one?
4-amino-3,6-dinitrochromen-2-one has a molecular weight of 251.15 g/mol, XLogP of 1.19, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3,6-dinitrochromen-2-one is sourced from PubChem (CID 4118754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).