6-chloro-1-nitroindole-3-carbonitrile

C9H4ClN3O2 — CID 175323268

IUPAC6-chloro-1-nitroindole-3-carbonitrile
SMILESN#Cc1cn([N+](=O)[O-])c2cc(Cl)ccc12
InChIInChI=1S/C9H4ClN3O2/c10-7-1-2-8-6(4-11)5-12(13(14)15)9(8)3-7/h1-3,5H
InChIKeyUTUCZTJUPSFMOL-UHFFFAOYSA-N
MW221.60 g/mol
LogP2.21
Rot. Bonds1

About 6-chloro-1-nitroindole-3-carbonitrile

6-chloro-1-nitroindole-3-carbonitrile (PubChem CID 175323268) has the molecular formula C9H4ClN3O2 and a molecular weight of 221.60 g/mol. Its IUPAC name is 6-chloro-1-nitroindole-3-carbonitrile.

Molecular Properties

Compound Name6-chloro-1-nitroindole-3-carbonitrile
PubChem CID175323268
Molecular FormulaC9H4ClN3O2
Molecular Weight221.60 g/mol
Exact Mass221.00
IUPAC Name6-chloro-1-nitroindole-3-carbonitrile
SMILESN#Cc1cn([N+](=O)[O-])c2cc(Cl)ccc12
InChIInChI=1S/C9H4ClN3O2/c10-7-1-2-8-6(4-11)5-12(13(14)15)9(8)3-7/h1-3,5H
InChIKeyUTUCZTJUPSFMOL-UHFFFAOYSA-N
XLogP2.21
TPSA71.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.60
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-hydroxy-1-nitroindole-3-carbonitrile
CID 174924952
4-chloro-2-(4-nitrophenoxy)benzonitrile
CID 63092063
2-(5-chloro-2-fluorophenyl)-5-nitrobenzonitrile
CID 171663264
1-[(4-bromophenyl)methyl]-5-nitroindole-3-carbonitrile
CID 172808477
5-bromo-1-[(2,4-dichlorophenyl)methyl]indole-3-carbonitrile
CID 988489
1-(4-ethylphenyl)-6-nitroindole-3-carbonitrile
CID 160992721
6-chloro-1H-indole-3-carbonitrile
CID 34177040
2-[4-chloro-2-(2-cyano-4-nitrophenoxy)phenoxy]-5-nitrobenzonitrile
CID 74762646
2-(2-bromo-5-nitrophenoxy)-5-chlorobenzonitrile
CID 103010062
3-(4-chloro-2-nitroanilino)-1-methylpyrazole-4-carbonitrile
CID 12888773
sodium 5-chloro-2-cyanobenzenesulfinate
CID 130935143
5-bromo-2-(5-chloro-2-nitrophenoxy)benzonitrile
CID 114891050

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-nitroindole-3-carbonitrile?
The IUPAC name of 6-chloro-1-nitroindole-3-carbonitrile (CID 175323268) is 6-chloro-1-nitroindole-3-carbonitrile.
What is the SMILES notation for 6-chloro-1-nitroindole-3-carbonitrile?
The canonical SMILES for 6-chloro-1-nitroindole-3-carbonitrile is N#Cc1cn([N+](=O)[O-])c2cc(Cl)ccc12.
What is the InChIKey of 6-chloro-1-nitroindole-3-carbonitrile?
The InChIKey is UTUCZTJUPSFMOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4ClN3O2/c10-7-1-2-8-6(4-11)5-12(13(14)15)9(8)3-7/h1-3,5H.
What are the key properties of 6-chloro-1-nitroindole-3-carbonitrile?
6-chloro-1-nitroindole-3-carbonitrile has a molecular weight of 221.60 g/mol, XLogP of 2.21, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-nitroindole-3-carbonitrile is sourced from PubChem (CID 175323268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).