2-[(3-chloro-4-nitroanilino)methyl]thiophen-3-amine

C11H10ClN3O2S — CID 82864309

IUPAC2-[(3-chloro-4-nitroanilino)methyl]thiophen-3-amine
SMILESNc1ccsc1CNc1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C11H10ClN3O2S/c12-8-5-7(1-2-10(8)15(16)17)14-6-11-9(13)3-4-18-11/h1-5,14H,6,13H2
InChIKeyJDFVOHNZGPLNMR-UHFFFAOYSA-N
MW283.74 g/mol
LogP3.50
Rot. Bonds4

About 2-[(3-chloro-4-nitroanilino)methyl]thiophen-3-amine

2-[(3-chloro-4-nitroanilino)methyl]thiophen-3-amine (PubChem CID 82864309) has the molecular formula C11H10ClN3O2S and a molecular weight of 283.74 g/mol. Its IUPAC name is 2-[(3-chloro-4-nitroanilino)methyl]thiophen-3-amine.

Molecular Properties

Compound Name2-[(3-chloro-4-nitroanilino)methyl]thiophen-3-amine
PubChem CID82864309
Molecular FormulaC11H10ClN3O2S
Molecular Weight283.74 g/mol
Exact Mass283.02
IUPAC Name2-[(3-chloro-4-nitroanilino)methyl]thiophen-3-amine
SMILESNc1ccsc1CNc1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C11H10ClN3O2S/c12-8-5-7(1-2-10(8)15(16)17)14-6-11-9(13)3-4-18-11/h1-5,14H,6,13H2
InChIKeyJDFVOHNZGPLNMR-UHFFFAOYSA-N
XLogP3.50
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.74
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(3-bromothiophen-2-yl)methyl]-3-chloro-4-nitroaniline
CID 82864893
2-[(3-chloro-4-fluoroanilino)methyl]thiophen-3-amine
CID 66387522
3-chloro-4-nitro-N-(thiophen-2-ylmethyl)aniline
CID 82864236
1-N-[(3-ethylthiophen-2-yl)methyl]-4-nitrobenzene-1,3-diamine
CID 106749458
2-[(3,5-dichloro-4-fluoroanilino)methyl]thiophen-3-amine
CID 107572996
2-[(4-chloroanilino)methyl]thiophen-3-amine
CID 66386898
2-[(4,5-dimethyl-2-nitroanilino)methyl]thiophen-3-amine
CID 66385600
3-chloro-N-[(4-ethylphenyl)methyl]-4-nitroaniline
CID 82864531
5-[(3-chloro-4-nitroanilino)methyl]thiophene-3-carbonitrile
CID 82864968
3-[(3-chloro-4-nitroanilino)methyl]benzamide
CID 82863102
3-chloro-N-[(3-chloro-4-methylphenyl)methyl]-4-nitroaniline
CID 106817045
3-chloro-N-[[4-(methoxymethyl)phenyl]methyl]-4-nitroaniline
CID 82865316

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-nitroanilino)methyl]thiophen-3-amine?
The IUPAC name of 2-[(3-chloro-4-nitroanilino)methyl]thiophen-3-amine (CID 82864309) is 2-[(3-chloro-4-nitroanilino)methyl]thiophen-3-amine.
What is the SMILES notation for 2-[(3-chloro-4-nitroanilino)methyl]thiophen-3-amine?
The canonical SMILES for 2-[(3-chloro-4-nitroanilino)methyl]thiophen-3-amine is Nc1ccsc1CNc1ccc([N+](=O)[O-])c(Cl)c1.
What is the InChIKey of 2-[(3-chloro-4-nitroanilino)methyl]thiophen-3-amine?
The InChIKey is JDFVOHNZGPLNMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3O2S/c12-8-5-7(1-2-10(8)15(16)17)14-6-11-9(13)3-4-18-11/h1-5,14H,6,13H2.
What are the key properties of 2-[(3-chloro-4-nitroanilino)methyl]thiophen-3-amine?
2-[(3-chloro-4-nitroanilino)methyl]thiophen-3-amine has a molecular weight of 283.74 g/mol, XLogP of 3.50, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-nitroanilino)methyl]thiophen-3-amine is sourced from PubChem (CID 82864309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).