3-nitro-N-[1-(1,3-thiazol-4-yl)ethyl]aniline

C11H11N3O2S — CID 113486862

IUPAC3-nitro-N-[1-(1,3-thiazol-4-yl)ethyl]aniline
SMILESCC(Nc1cccc([N+](=O)[O-])c1)c1cscn1
InChIInChI=1S/C11H11N3O2S/c1-8(11-6-17-7-12-11)13-9-3-2-4-10(5-9)14(15)16/h2-8,13H,1H3
InChIKeyWOOMOYNXKIABEP-UHFFFAOYSA-N
MW249.30 g/mol
LogP3.22
Rot. Bonds4

About 3-nitro-N-[1-(1,3-thiazol-4-yl)ethyl]aniline

3-nitro-N-[1-(1,3-thiazol-4-yl)ethyl]aniline (PubChem CID 113486862) has the molecular formula C11H11N3O2S and a molecular weight of 249.30 g/mol. Its IUPAC name is 3-nitro-N-[1-(1,3-thiazol-4-yl)ethyl]aniline.

Molecular Properties

Compound Name3-nitro-N-[1-(1,3-thiazol-4-yl)ethyl]aniline
PubChem CID113486862
Molecular FormulaC11H11N3O2S
Molecular Weight249.30 g/mol
Exact Mass249.06
IUPAC Name3-nitro-N-[1-(1,3-thiazol-4-yl)ethyl]aniline
SMILESCC(Nc1cccc([N+](=O)[O-])c1)c1cscn1
InChIInChI=1S/C11H11N3O2S/c1-8(11-6-17-7-12-11)13-9-3-2-4-10(5-9)14(15)16/h2-8,13H,1H3
InChIKeyWOOMOYNXKIABEP-UHFFFAOYSA-N
XLogP3.22
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.30
LogP ≤ 53.22
H-Bond Donors ≤ 51
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

2-methyl-4-nitro-N-[1-(1,3-thiazol-4-yl)ethyl]aniline
CID 113486870
2-chloro-5-nitro-N-[1-(1,3-thiazol-4-yl)ethyl]aniline
CID 113486866
N-[1-(5-fluoro-2-pyridinyl)ethyl]-3-nitroaniline
CID 83117361
N-[1-(4-methylphenyl)ethyl]-3-nitroaniline
CID 43718027
3-nitro-N-[1-(1H-pyrazol-5-yl)ethyl]aniline
CID 54881735
N-[1-(3,4-dimethylphenyl)ethyl]-3-nitroaniline
CID 43717983
N-[1-(2-bromophenyl)ethyl]-3-nitroaniline
CID 43718031
1-(3-nitrophenyl)-N-(1,3-thiazol-4-ylmethyl)ethanamine
CID 55150037
3,4-dichloro-N-[1-(3-nitrophenyl)ethyl]aniline
CID 43080349
N-(3-nitrophenyl)propane-2-sulfonamide
CID 62998710
N-[(2-methyl-3-nitrophenyl)methyl]-1-(1,3-thiazol-4-yl)ethanamine
CID 103114749
N-[1-(1,3-thiazol-4-yl)ethyl]quinolin-6-amine
CID 115928696

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-[1-(1,3-thiazol-4-yl)ethyl]aniline?
The IUPAC name of 3-nitro-N-[1-(1,3-thiazol-4-yl)ethyl]aniline (CID 113486862) is 3-nitro-N-[1-(1,3-thiazol-4-yl)ethyl]aniline.
What is the SMILES notation for 3-nitro-N-[1-(1,3-thiazol-4-yl)ethyl]aniline?
The canonical SMILES for 3-nitro-N-[1-(1,3-thiazol-4-yl)ethyl]aniline is CC(Nc1cccc([N+](=O)[O-])c1)c1cscn1.
What is the InChIKey of 3-nitro-N-[1-(1,3-thiazol-4-yl)ethyl]aniline?
The InChIKey is WOOMOYNXKIABEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2S/c1-8(11-6-17-7-12-11)13-9-3-2-4-10(5-9)14(15)16/h2-8,13H,1H3.
What are the key properties of 3-nitro-N-[1-(1,3-thiazol-4-yl)ethyl]aniline?
3-nitro-N-[1-(1,3-thiazol-4-yl)ethyl]aniline has a molecular weight of 249.30 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-[1-(1,3-thiazol-4-yl)ethyl]aniline is sourced from PubChem (CID 113486862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).