3-chloro-4-nitro-1H-indole

C8H5ClN2O2 — CID 12049863

IUPAC3-chloro-4-nitro-1H-indole
SMILESO=[N+]([O-])c1cccc2[nH]cc(Cl)c12
InChIInChI=1S/C8H5ClN2O2/c9-5-4-10-6-2-1-3-7(8(5)6)11(12)13/h1-4,10H
InChIKeyIBHFPQVONMGFLC-UHFFFAOYSA-N
MW196.59 g/mol
LogP2.73
Rot. Bonds1

About 3-chloro-4-nitro-1H-indole

3-chloro-4-nitro-1H-indole (PubChem CID 12049863) has the molecular formula C8H5ClN2O2 and a molecular weight of 196.59 g/mol. Its IUPAC name is 3-chloro-4-nitro-1H-indole.

Molecular Properties

Compound Name3-chloro-4-nitro-1H-indole
PubChem CID12049863
Molecular FormulaC8H5ClN2O2
Molecular Weight196.59 g/mol
Exact Mass196.00
IUPAC Name3-chloro-4-nitro-1H-indole
SMILESO=[N+]([O-])c1cccc2[nH]cc(Cl)c12
InChIInChI=1S/C8H5ClN2O2/c9-5-4-10-6-2-1-3-7(8(5)6)11(12)13/h1-4,10H
InChIKeyIBHFPQVONMGFLC-UHFFFAOYSA-N
XLogP2.73
TPSA58.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.59
LogP ≤ 52.73
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-nitro-1H-indole?
The IUPAC name of 3-chloro-4-nitro-1H-indole (CID 12049863) is 3-chloro-4-nitro-1H-indole.
What is the SMILES notation for 3-chloro-4-nitro-1H-indole?
The canonical SMILES for 3-chloro-4-nitro-1H-indole is O=[N+]([O-])c1cccc2[nH]cc(Cl)c12.
What is the InChIKey of 3-chloro-4-nitro-1H-indole?
The InChIKey is IBHFPQVONMGFLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClN2O2/c9-5-4-10-6-2-1-3-7(8(5)6)11(12)13/h1-4,10H.
What are the key properties of 3-chloro-4-nitro-1H-indole?
3-chloro-4-nitro-1H-indole has a molecular weight of 196.59 g/mol, XLogP of 2.73, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-nitro-1H-indole is sourced from PubChem (CID 12049863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).