N-methyl-2-nitro-1-benzothiophen-3-amine

C9H8N2O2S — CID 14868509

IUPACN-methyl-2-nitro-1-benzothiophen-3-amine
SMILESCNc1c([N+](=O)[O-])sc2ccccc12
InChIInChI=1S/C9H8N2O2S/c1-10-8-6-4-2-3-5-7(6)14-9(8)11(12)13/h2-5,10H,1H3
InChIKeyNHAQEVALVIHPKF-UHFFFAOYSA-N
MW208.24 g/mol
LogP2.85
Rot. Bonds2

About N-methyl-2-nitro-1-benzothiophen-3-amine

N-methyl-2-nitro-1-benzothiophen-3-amine (PubChem CID 14868509) has the molecular formula C9H8N2O2S and a molecular weight of 208.24 g/mol. Its IUPAC name is N-methyl-2-nitro-1-benzothiophen-3-amine.

Molecular Properties

Compound NameN-methyl-2-nitro-1-benzothiophen-3-amine
PubChem CID14868509
Molecular FormulaC9H8N2O2S
Molecular Weight208.24 g/mol
Exact Mass208.03
IUPAC NameN-methyl-2-nitro-1-benzothiophen-3-amine
SMILESCNc1c([N+](=O)[O-])sc2ccccc12
InChIInChI=1S/C9H8N2O2S/c1-10-8-6-4-2-3-5-7(6)14-9(8)11(12)13/h2-5,10H,1H3
InChIKeyNHAQEVALVIHPKF-UHFFFAOYSA-N
XLogP2.85
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.24
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

N-(4-methoxyphenyl)-2-nitro-1-benzothiophen-3-amine
CID 3073479
N-(furan-2-ylmethyl)-2-nitro-1-benzothiophen-3-amine
CID 3146479
ethyl 2-[(2-nitro-1-benzothiophen-3-yl)amino]-2-oxoacetate
CID 14868511
methyl 3-(methylamino)-1-benzothiophene-2-carboxylate
CID 12789528
N-(2-methoxyphenyl)-2,5-dinitro-1-benzothiophen-3-amine
CID 5296564
3-nitro-1-benzothiophene-2-carbaldehyde
CID 11074576
2-nitro-1,3-benzothiazin-4-one
CID 141446794
N,2,6-trimethyl-3-nitroaniline
CID 126991962
tert-butyl N-(2-nitro-1-benzothiophen-3-yl)-N-phenylcarbamate
CID 142724154
3-nitro-1-benzothiophene-2-carboxylic acid
CID 54331819
bis(dibenzothiophene);ethane
CID 143921746
2-nitrothioxanthen-9-one
CID 12754955

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-nitro-1-benzothiophen-3-amine?
The IUPAC name of N-methyl-2-nitro-1-benzothiophen-3-amine (CID 14868509) is N-methyl-2-nitro-1-benzothiophen-3-amine.
What is the SMILES notation for N-methyl-2-nitro-1-benzothiophen-3-amine?
The canonical SMILES for N-methyl-2-nitro-1-benzothiophen-3-amine is CNc1c([N+](=O)[O-])sc2ccccc12.
What is the InChIKey of N-methyl-2-nitro-1-benzothiophen-3-amine?
The InChIKey is NHAQEVALVIHPKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O2S/c1-10-8-6-4-2-3-5-7(6)14-9(8)11(12)13/h2-5,10H,1H3.
What are the key properties of N-methyl-2-nitro-1-benzothiophen-3-amine?
N-methyl-2-nitro-1-benzothiophen-3-amine has a molecular weight of 208.24 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-nitro-1-benzothiophen-3-amine is sourced from PubChem (CID 14868509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).