6-methyl-5-nitroisochromen-1-one

C10H7NO4 — CID 59515784

IUPAC6-methyl-5-nitroisochromen-1-one
SMILESCc1ccc2c(=O)occc2c1[N+](=O)[O-]
InChIInChI=1S/C10H7NO4/c1-6-2-3-8-7(9(6)11(13)14)4-5-15-10(8)12/h2-5H,1H3
InChIKeyMQTSSHSNQCUTBQ-UHFFFAOYSA-N
MW205.17 g/mol
LogP2.01
Rot. Bonds1

About 6-methyl-5-nitroisochromen-1-one

6-methyl-5-nitroisochromen-1-one (PubChem CID 59515784) has the molecular formula C10H7NO4 and a molecular weight of 205.17 g/mol. Its IUPAC name is 6-methyl-5-nitroisochromen-1-one.

Molecular Properties

Compound Name6-methyl-5-nitroisochromen-1-one
PubChem CID59515784
Molecular FormulaC10H7NO4
Molecular Weight205.17 g/mol
Exact Mass205.04
IUPAC Name6-methyl-5-nitroisochromen-1-one
SMILESCc1ccc2c(=O)occc2c1[N+](=O)[O-]
InChIInChI=1S/C10H7NO4/c1-6-2-3-8-7(9(6)11(13)14)4-5-15-10(8)12/h2-5H,1H3
InChIKeyMQTSSHSNQCUTBQ-UHFFFAOYSA-N
XLogP2.01
TPSA73.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.17
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-5-nitroisochromen-1-one?
The IUPAC name of 6-methyl-5-nitroisochromen-1-one (CID 59515784) is 6-methyl-5-nitroisochromen-1-one.
What is the SMILES notation for 6-methyl-5-nitroisochromen-1-one?
The canonical SMILES for 6-methyl-5-nitroisochromen-1-one is Cc1ccc2c(=O)occc2c1[N+](=O)[O-].
What is the InChIKey of 6-methyl-5-nitroisochromen-1-one?
The InChIKey is MQTSSHSNQCUTBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO4/c1-6-2-3-8-7(9(6)11(13)14)4-5-15-10(8)12/h2-5H,1H3.
What are the key properties of 6-methyl-5-nitroisochromen-1-one?
6-methyl-5-nitroisochromen-1-one has a molecular weight of 205.17 g/mol, XLogP of 2.01, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-5-nitroisochromen-1-one is sourced from PubChem (CID 59515784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).