6-chloro-2-nitro-1-benzothiophen-5-amine

C8H5ClN2O2S — CID 130792093

IUPAC6-chloro-2-nitro-1-benzothiophen-5-amine
SMILESNc1cc2cc([N+](=O)[O-])sc2cc1Cl
InChIInChI=1S/C8H5ClN2O2S/c9-5-3-7-4(1-6(5)10)2-8(14-7)11(12)13/h1-3H,10H2
InChIKeyBULVCIUORXHFLQ-UHFFFAOYSA-N
MW228.66 g/mol
LogP3.05
Rot. Bonds1

About 6-chloro-2-nitro-1-benzothiophen-5-amine

6-chloro-2-nitro-1-benzothiophen-5-amine (PubChem CID 130792093) has the molecular formula C8H5ClN2O2S and a molecular weight of 228.66 g/mol. Its IUPAC name is 6-chloro-2-nitro-1-benzothiophen-5-amine.

Molecular Properties

Compound Name6-chloro-2-nitro-1-benzothiophen-5-amine
PubChem CID130792093
Molecular FormulaC8H5ClN2O2S
Molecular Weight228.66 g/mol
Exact Mass227.98
IUPAC Name6-chloro-2-nitro-1-benzothiophen-5-amine
SMILESNc1cc2cc([N+](=O)[O-])sc2cc1Cl
InChIInChI=1S/C8H5ClN2O2S/c9-5-3-7-4(1-6(5)10)2-8(14-7)11(12)13/h1-3H,10H2
InChIKeyBULVCIUORXHFLQ-UHFFFAOYSA-N
XLogP3.05
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.66
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-nitro-1-benzothiophen-6-ol
CID 131119356
6-chloro-2-iodo-5-nitro-1-benzothiophene
CID 131001336
2-bromo-5-nitro-1-benzothiophen-6-amine
CID 130805152
3-chloro-5-nitrothiophene-2-carboxylic acid
CID 155820268
3-chloro-6-nitro-1-benzothiophen-4-amine
CID 130877244
azanium 5-amino-4-chloro-2-nitrobenzoate
CID 132962458
4,6-dichloro-2-nitrobenzene-1,3-diamine
CID 131861506
5-amino-2-chloro-1-benzothiophene-6-carbonitrile
CID 131033920
1-(4-amino-5-chloro-2-nitrophenyl)-2-chloroethanone
CID 171022648
2-chloro-4-nitroaniline;naphthalen-2-ol
CID 70601980
2,8-dinitrodibenzothiophene-3,7-diamine
CID 88898497
6-chloro-5-methyl-1-benzothiophen-2-amine
CID 130805490

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-nitro-1-benzothiophen-5-amine?
The IUPAC name of 6-chloro-2-nitro-1-benzothiophen-5-amine (CID 130792093) is 6-chloro-2-nitro-1-benzothiophen-5-amine.
What is the SMILES notation for 6-chloro-2-nitro-1-benzothiophen-5-amine?
The canonical SMILES for 6-chloro-2-nitro-1-benzothiophen-5-amine is Nc1cc2cc([N+](=O)[O-])sc2cc1Cl.
What is the InChIKey of 6-chloro-2-nitro-1-benzothiophen-5-amine?
The InChIKey is BULVCIUORXHFLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClN2O2S/c9-5-3-7-4(1-6(5)10)2-8(14-7)11(12)13/h1-3H,10H2.
What are the key properties of 6-chloro-2-nitro-1-benzothiophen-5-amine?
6-chloro-2-nitro-1-benzothiophen-5-amine has a molecular weight of 228.66 g/mol, XLogP of 3.05, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-nitro-1-benzothiophen-5-amine is sourced from PubChem (CID 130792093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).