1-(2-chloroethyl)-5-nitrobenzo[cd]indol-2-one

C13H9ClN2O3 — CID 122197399

IUPAC1-(2-chloroethyl)-5-nitrobenzo[cd]indol-2-one
SMILESO=C1c2ccc([N+](=O)[O-])c3cccc(c23)N1CCCl
InChIInChI=1S/C13H9ClN2O3/c14-6-7-15-11-3-1-2-8-10(16(18)19)5-4-9(12(8)11)13(15)17/h1-5H,6-7H2
InChIKeyWOONXDHYRMUTEY-UHFFFAOYSA-N
MW276.68 g/mol
LogP2.95
Rot. Bonds3

About 1-(2-chloroethyl)-5-nitrobenzo[cd]indol-2-one

1-(2-chloroethyl)-5-nitrobenzo[cd]indol-2-one (PubChem CID 122197399) has the molecular formula C13H9ClN2O3 and a molecular weight of 276.68 g/mol. Its IUPAC name is 1-(2-chloroethyl)-5-nitrobenzo[cd]indol-2-one.

Molecular Properties

Compound Name1-(2-chloroethyl)-5-nitrobenzo[cd]indol-2-one
PubChem CID122197399
Molecular FormulaC13H9ClN2O3
Molecular Weight276.68 g/mol
Exact Mass276.03
IUPAC Name1-(2-chloroethyl)-5-nitrobenzo[cd]indol-2-one
SMILESO=C1c2ccc([N+](=O)[O-])c3cccc(c23)N1CCCl
InChIInChI=1S/C13H9ClN2O3/c14-6-7-15-11-3-1-2-8-10(16(18)19)5-4-9(12(8)11)13(15)17/h1-5H,6-7H2
InChIKeyWOONXDHYRMUTEY-UHFFFAOYSA-N
XLogP2.95
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.68
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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 1-(2-chloroethyl)-5-nitrobenzo[cd]indol-2-one?
The IUPAC name of 1-(2-chloroethyl)-5-nitrobenzo[cd]indol-2-one (CID 122197399) is 1-(2-chloroethyl)-5-nitrobenzo[cd]indol-2-one.
What is the SMILES notation for 1-(2-chloroethyl)-5-nitrobenzo[cd]indol-2-one?
The canonical SMILES for 1-(2-chloroethyl)-5-nitrobenzo[cd]indol-2-one is O=C1c2ccc([N+](=O)[O-])c3cccc(c23)N1CCCl.
What is the InChIKey of 1-(2-chloroethyl)-5-nitrobenzo[cd]indol-2-one?
The InChIKey is WOONXDHYRMUTEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN2O3/c14-6-7-15-11-3-1-2-8-10(16(18)19)5-4-9(12(8)11)13(15)17/h1-5H,6-7H2.
What are the key properties of 1-(2-chloroethyl)-5-nitrobenzo[cd]indol-2-one?
1-(2-chloroethyl)-5-nitrobenzo[cd]indol-2-one has a molecular weight of 276.68 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-5-nitrobenzo[cd]indol-2-one is sourced from PubChem (CID 122197399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).