2,6-dichloro-N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-4-nitroaniline

C13H13Cl2N3O3 — CID 106891621

IUPAC2,6-dichloro-N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-4-nitroaniline
SMILESCc1noc(C)c1C(C)Nc1c(Cl)cc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C13H13Cl2N3O3/c1-6(12-7(2)17-21-8(12)3)16-13-10(14)4-9(18(19)20)5-11(13)15/h4-6,16H,1-3H3
InChIKeyBBDIMVRPZHHUOK-UHFFFAOYSA-N
MW330.17 g/mol
LogP4.68
Rot. Bonds4

About 2,6-dichloro-N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-4-nitroaniline

2,6-dichloro-N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-4-nitroaniline (PubChem CID 106891621) has the molecular formula C13H13Cl2N3O3 and a molecular weight of 330.17 g/mol. Its IUPAC name is 2,6-dichloro-N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-4-nitroaniline.

Molecular Properties

Compound Name2,6-dichloro-N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-4-nitroaniline
PubChem CID106891621
Molecular FormulaC13H13Cl2N3O3
Molecular Weight330.17 g/mol
Exact Mass329.03
IUPAC Name2,6-dichloro-N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-4-nitroaniline
SMILESCc1noc(C)c1C(C)Nc1c(Cl)cc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C13H13Cl2N3O3/c1-6(12-7(2)17-21-8(12)3)16-13-10(14)4-9(18(19)20)5-11(13)15/h4-6,16H,1-3H3
InChIKeyBBDIMVRPZHHUOK-UHFFFAOYSA-N
XLogP4.68
TPSA81.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.17
LogP ≤ 54.68
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'}

Analyze 2,6-dichloro-N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-4-nitroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,6-dichloro-4-nitro-N-propan-2-ylaniline
CID 13358260
2,6-dichloro-4-nitro-N-(1-pyridin-4-ylethyl)aniline
CID 106891428
N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1,3-dimethyl-4-nitropyrazol-5-amine
CID 78961641
2,6-dichloro-N-[1-(1H-imidazol-2-yl)ethyl]-4-nitroaniline
CID 106891698
N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-methyl-2-nitroaniline
CID 102605183
N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-nitropyridin-2-amine
CID 78961431
4-(difluoromethylsulfonyl)-N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-nitroaniline
CID 133312071
methyl 5-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]-3-methyl-2-nitrobenzoate
CID 75381288
2,6-dichloro-N-[1-(2-fluorophenyl)ethyl]-4-nitroaniline
CID 106891498
3,5-dichloro-N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-6-hydrazinylpyridin-2-amine
CID 102762257
N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]pyrimidin-2-amine
CID 78961774
2,6-dichloro-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-4-nitroaniline
CID 104917386

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-4-nitroaniline?
The IUPAC name of 2,6-dichloro-N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-4-nitroaniline (CID 106891621) is 2,6-dichloro-N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-4-nitroaniline.
What is the SMILES notation for 2,6-dichloro-N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-4-nitroaniline?
The canonical SMILES for 2,6-dichloro-N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-4-nitroaniline is Cc1noc(C)c1C(C)Nc1c(Cl)cc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2,6-dichloro-N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-4-nitroaniline?
The InChIKey is BBDIMVRPZHHUOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2N3O3/c1-6(12-7(2)17-21-8(12)3)16-13-10(14)4-9(18(19)20)5-11(13)15/h4-6,16H,1-3H3.
What are the key properties of 2,6-dichloro-N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-4-nitroaniline?
2,6-dichloro-N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-4-nitroaniline has a molecular weight of 330.17 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-4-nitroaniline is sourced from PubChem (CID 106891621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).