3-bromo-2-nitro-1H-indene

C9H6BrNO2 — CID 170225777

IUPAC3-bromo-2-nitro-1H-indene
SMILESO=[N+]([O-])C1=C(Br)c2ccccc2C1
InChIInChI=1S/C9H6BrNO2/c10-9-7-4-2-1-3-6(7)5-8(9)11(12)13/h1-4H,5H2
InChIKeyATENDRQLMNSARI-UHFFFAOYSA-N
MW240.06 g/mol
LogP2.58
Rot. Bonds1

About 3-bromo-2-nitro-1H-indene

3-bromo-2-nitro-1H-indene (PubChem CID 170225777) has the molecular formula C9H6BrNO2 and a molecular weight of 240.06 g/mol. Its IUPAC name is 3-bromo-2-nitro-1H-indene.

Molecular Properties

Compound Name3-bromo-2-nitro-1H-indene
PubChem CID170225777
Molecular FormulaC9H6BrNO2
Molecular Weight240.06 g/mol
Exact Mass238.96
IUPAC Name3-bromo-2-nitro-1H-indene
SMILESO=[N+]([O-])C1=C(Br)c2ccccc2C1
InChIInChI=1S/C9H6BrNO2/c10-9-7-4-2-1-3-6(7)5-8(9)11(12)13/h1-4H,5H2
InChIKeyATENDRQLMNSARI-UHFFFAOYSA-N
XLogP2.58
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.06
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Related Compounds

9H-fluorene;oxozirconium
CID 174355249
1-(3-nitrophenyl)-9H-fluorene
CID 150413743
1-nitro-9H-indeno[2,1-c]pyridine
CID 154332793
1-(9H-fluoren-1-yl)-9H-fluorene
CID 19077838
2-methoxy-1-nitro-9H-fluorene
CID 159208657
9H-fluorene;oxophosphane
CID 174601741
cadmium;9H-fluorene
CID 175337736
azane;hexakis(9H-fluorene)
CID 158472914
9H-fluorene;trihydrofluoride
CID 172854917
chromium;9H-fluorene
CID 161167703
9H-fluoren-1-ylmethyl nitrate
CID 174713486
tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-9,10-dione
CID 606622

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-nitro-1H-indene?
The IUPAC name of 3-bromo-2-nitro-1H-indene (CID 170225777) is 3-bromo-2-nitro-1H-indene.
What is the SMILES notation for 3-bromo-2-nitro-1H-indene?
The canonical SMILES for 3-bromo-2-nitro-1H-indene is O=[N+]([O-])C1=C(Br)c2ccccc2C1.
What is the InChIKey of 3-bromo-2-nitro-1H-indene?
The InChIKey is ATENDRQLMNSARI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrNO2/c10-9-7-4-2-1-3-6(7)5-8(9)11(12)13/h1-4H,5H2.
What are the key properties of 3-bromo-2-nitro-1H-indene?
3-bromo-2-nitro-1H-indene has a molecular weight of 240.06 g/mol, XLogP of 2.58, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-nitro-1H-indene is sourced from PubChem (CID 170225777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).