N-butyl-3-methyl-5-nitrothiophen-2-amine

C9H14N2O2S — CID 10954913

IUPACN-butyl-3-methyl-5-nitrothiophen-2-amine
SMILESCCCCNc1sc([N+](=O)[O-])cc1C
InChIInChI=1S/C9H14N2O2S/c1-3-4-5-10-9-7(2)6-8(14-9)11(12)13/h6,10H,3-5H2,1-2H3
InChIKeyNYDGEKNOVRFYNZ-UHFFFAOYSA-N
MW214.29 g/mol
LogP3.18
Rot. Bonds5

About N-butyl-3-methyl-5-nitrothiophen-2-amine

N-butyl-3-methyl-5-nitrothiophen-2-amine (PubChem CID 10954913) has the molecular formula C9H14N2O2S and a molecular weight of 214.29 g/mol. Its IUPAC name is N-butyl-3-methyl-5-nitrothiophen-2-amine.

Molecular Properties

Compound NameN-butyl-3-methyl-5-nitrothiophen-2-amine
PubChem CID10954913
Molecular FormulaC9H14N2O2S
Molecular Weight214.29 g/mol
Exact Mass214.08
IUPAC NameN-butyl-3-methyl-5-nitrothiophen-2-amine
SMILESCCCCNc1sc([N+](=O)[O-])cc1C
InChIInChI=1S/C9H14N2O2S/c1-3-4-5-10-9-7(2)6-8(14-9)11(12)13/h6,10H,3-5H2,1-2H3
InChIKeyNYDGEKNOVRFYNZ-UHFFFAOYSA-N
XLogP3.18
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

N-(3,5-dinitrothiophen-2-yl)-N',N'-diethylethane-1,2-diamine
CID 12516635
1-N-butyl-2,5-dinitro-4-N-propylbenzene-1,4-diamine
CID 86695970
4,5-dimethyl-2-nitro-N-octylaniline
CID 63476739
N-but-3-en-2-yl-3-methyl-5-nitrothiophen-2-amine
CID 130978442
N-[(5-nitrothiophen-3-yl)methyl]butan-1-amine
CID 60811802
N-heptyl-2-methyl-5-nitroaniline
CID 43718518
2,4-dimethyl-5-nitro-N-octylaniline
CID 104757498
2-methyl-5-nitro-N-octylaniline
CID 43718449
2-N-butyl-5-methyl-3-nitrobenzene-1,2-diamine
CID 54236924
3-methyl-4-nitro-N-octylaniline
CID 55191806
N-butyl-3-methyl-2-[3-(4-nitrophenyl)propyl]aniline
CID 70562219
4,6-dimethyl-3-nitro-N-pentylpyridin-2-amine
CID 57151190

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-methyl-5-nitrothiophen-2-amine?
The IUPAC name of N-butyl-3-methyl-5-nitrothiophen-2-amine (CID 10954913) is N-butyl-3-methyl-5-nitrothiophen-2-amine.
What is the SMILES notation for N-butyl-3-methyl-5-nitrothiophen-2-amine?
The canonical SMILES for N-butyl-3-methyl-5-nitrothiophen-2-amine is CCCCNc1sc([N+](=O)[O-])cc1C.
What is the InChIKey of N-butyl-3-methyl-5-nitrothiophen-2-amine?
The InChIKey is NYDGEKNOVRFYNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2S/c1-3-4-5-10-9-7(2)6-8(14-9)11(12)13/h6,10H,3-5H2,1-2H3.
What are the key properties of N-butyl-3-methyl-5-nitrothiophen-2-amine?
N-butyl-3-methyl-5-nitrothiophen-2-amine has a molecular weight of 214.29 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-methyl-5-nitrothiophen-2-amine is sourced from PubChem (CID 10954913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).