5-nitro-1H-benzo[cd]indol-2-one

C11H6N2O3 — CID 7720049

IUPAC5-nitro-1H-benzo[cd]indol-2-one
SMILESO=C1Nc2cccc3c([N+](=O)[O-])ccc1c23
InChIInChI=1S/C11H6N2O3/c14-11-7-4-5-9(13(15)16)6-2-1-3-8(12-11)10(6)7/h1-5H,(H,12,14)
InChIKeyHEUWZZPNLPASHC-UHFFFAOYSA-N
MW214.18 g/mol
LogP2.31
Rot. Bonds1

About 5-nitro-1H-benzo[cd]indol-2-one

5-nitro-1H-benzo[cd]indol-2-one (PubChem CID 7720049) has the molecular formula C11H6N2O3 and a molecular weight of 214.18 g/mol. Its IUPAC name is 5-nitro-1H-benzo[cd]indol-2-one.

Molecular Properties

Compound Name5-nitro-1H-benzo[cd]indol-2-one
PubChem CID7720049
Molecular FormulaC11H6N2O3
Molecular Weight214.18 g/mol
Exact Mass214.04
IUPAC Name5-nitro-1H-benzo[cd]indol-2-one
SMILESO=C1Nc2cccc3c([N+](=O)[O-])ccc1c23
InChIInChI=1S/C11H6N2O3/c14-11-7-4-5-9(13(15)16)6-2-1-3-8(12-11)10(6)7/h1-5H,(H,12,14)
InChIKeyHEUWZZPNLPASHC-UHFFFAOYSA-N
XLogP2.31
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.18
LogP ≤ 52.31
H-Bond Donors ≤ 51
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 5-nitro-1H-benzo[cd]indol-2-one?
The IUPAC name of 5-nitro-1H-benzo[cd]indol-2-one (CID 7720049) is 5-nitro-1H-benzo[cd]indol-2-one.
What is the SMILES notation for 5-nitro-1H-benzo[cd]indol-2-one?
The canonical SMILES for 5-nitro-1H-benzo[cd]indol-2-one is O=C1Nc2cccc3c([N+](=O)[O-])ccc1c23.
What is the InChIKey of 5-nitro-1H-benzo[cd]indol-2-one?
The InChIKey is HEUWZZPNLPASHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6N2O3/c14-11-7-4-5-9(13(15)16)6-2-1-3-8(12-11)10(6)7/h1-5H,(H,12,14).
What are the key properties of 5-nitro-1H-benzo[cd]indol-2-one?
5-nitro-1H-benzo[cd]indol-2-one has a molecular weight of 214.18 g/mol, XLogP of 2.31, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-1H-benzo[cd]indol-2-one is sourced from PubChem (CID 7720049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).