6-nitro-3,4-dihydro-1H-isochromene

C9H9NO3 — CID 10631190

IUPAC6-nitro-3,4-dihydro-1H-isochromene
SMILESO=[N+]([O-])c1ccc2c(c1)CCOC2
InChIInChI=1S/C9H9NO3/c11-10(12)9-2-1-8-6-13-4-3-7(8)5-9/h1-2,5H,3-4,6H2
InChIKeyRTBMEWOVRPAVMS-UHFFFAOYSA-N
MW179.18 g/mol
LogP1.67
Rot. Bonds1

About 6-nitro-3,4-dihydro-1H-isochromene

6-nitro-3,4-dihydro-1H-isochromene (PubChem CID 10631190) has the molecular formula C9H9NO3 and a molecular weight of 179.18 g/mol. Its IUPAC name is 6-nitro-3,4-dihydro-1H-isochromene.

Molecular Properties

Compound Name6-nitro-3,4-dihydro-1H-isochromene
PubChem CID10631190
Molecular FormulaC9H9NO3
Molecular Weight179.18 g/mol
Exact Mass179.06
IUPAC Name6-nitro-3,4-dihydro-1H-isochromene
SMILESO=[N+]([O-])c1ccc2c(c1)CCOC2
InChIInChI=1S/C9H9NO3/c11-10(12)9-2-1-8-6-13-4-3-7(8)5-9/h1-2,5H,3-4,6H2
InChIKeyRTBMEWOVRPAVMS-UHFFFAOYSA-N
XLogP1.67
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.18
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-nitro-3,4-dihydro-1H-isochromene?
The IUPAC name of 6-nitro-3,4-dihydro-1H-isochromene (CID 10631190) is 6-nitro-3,4-dihydro-1H-isochromene.
What is the SMILES notation for 6-nitro-3,4-dihydro-1H-isochromene?
The canonical SMILES for 6-nitro-3,4-dihydro-1H-isochromene is O=[N+]([O-])c1ccc2c(c1)CCOC2.
What is the InChIKey of 6-nitro-3,4-dihydro-1H-isochromene?
The InChIKey is RTBMEWOVRPAVMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO3/c11-10(12)9-2-1-8-6-13-4-3-7(8)5-9/h1-2,5H,3-4,6H2.
What are the key properties of 6-nitro-3,4-dihydro-1H-isochromene?
6-nitro-3,4-dihydro-1H-isochromene has a molecular weight of 179.18 g/mol, XLogP of 1.67, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-3,4-dihydro-1H-isochromene is sourced from PubChem (CID 10631190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).