7-nitro-4H-isochromene-1,3-dione

C9H5NO5 — CID 11830606

IUPAC7-nitro-4H-isochromene-1,3-dione
SMILESO=C1Cc2ccc([N+](=O)[O-])cc2C(=O)O1
InChIInChI=1S/C9H5NO5/c11-8-3-5-1-2-6(10(13)14)4-7(5)9(12)15-8/h1-2,4H,3H2
InChIKeyBGASVHXIJWUJNM-UHFFFAOYSA-N
MW207.14 g/mol
LogP0.83
Rot. Bonds1

About 7-nitro-4H-isochromene-1,3-dione

7-nitro-4H-isochromene-1,3-dione (PubChem CID 11830606) has the molecular formula C9H5NO5 and a molecular weight of 207.14 g/mol. Its IUPAC name is 7-nitro-4H-isochromene-1,3-dione.

Molecular Properties

Compound Name7-nitro-4H-isochromene-1,3-dione
PubChem CID11830606
Molecular FormulaC9H5NO5
Molecular Weight207.14 g/mol
Exact Mass207.02
IUPAC Name7-nitro-4H-isochromene-1,3-dione
SMILESO=C1Cc2ccc([N+](=O)[O-])cc2C(=O)O1
InChIInChI=1S/C9H5NO5/c11-8-3-5-1-2-6(10(13)14)4-7(5)9(12)15-8/h1-2,4H,3H2
InChIKeyBGASVHXIJWUJNM-UHFFFAOYSA-N
XLogP0.83
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.14
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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

2-Methyl-3-nitrobenzoic acid
CID 16096
4-Nitrophthalic acid anhydride
CID 230976
1,2-Benzenedicarboxylic acid, 4-nitro-, 1,2-dimethyl ester
CID 69119
3,5-Dinitro-benzoic acid benzyl ester
CID 517855
Dimethyl 5-nitroisophthalate
CID 83316
3-Nitrobenzoic acid, sodium salt
CID 70014
3-Nitrophthalic anhydride
CID 21631
Naphthalic anhydride, 3-nitro-
CID 18194
4-Nitro-1,8-naphthalic anhydride
CID 81150
Benzyl alcohol, p-nitro-, benzoate
CID 97533
2-Methyl-5-nitrobenzoic acid
CID 519683
3-(2-Bromo-ethoxy)-4-chloro-7-nitro-isocoumarin
CID 510317

Frequently Asked Questions

What is the IUPAC name of 7-nitro-4H-isochromene-1,3-dione?
The IUPAC name of 7-nitro-4H-isochromene-1,3-dione (CID 11830606) is 7-nitro-4H-isochromene-1,3-dione.
What is the SMILES notation for 7-nitro-4H-isochromene-1,3-dione?
The canonical SMILES for 7-nitro-4H-isochromene-1,3-dione is O=C1Cc2ccc([N+](=O)[O-])cc2C(=O)O1.
What is the InChIKey of 7-nitro-4H-isochromene-1,3-dione?
The InChIKey is BGASVHXIJWUJNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5NO5/c11-8-3-5-1-2-6(10(13)14)4-7(5)9(12)15-8/h1-2,4H,3H2.
What are the key properties of 7-nitro-4H-isochromene-1,3-dione?
7-nitro-4H-isochromene-1,3-dione has a molecular weight of 207.14 g/mol, XLogP of 0.83, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-nitro-4H-isochromene-1,3-dione is sourced from PubChem (CID 11830606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).