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

C11H10Cl2N4O3 — CID 104917386

IUPAC2,6-dichloro-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-4-nitroaniline
SMILESCc1noc(CCNc2c(Cl)cc([N+](=O)[O-])cc2Cl)n1
InChIInChI=1S/C11H10Cl2N4O3/c1-6-15-10(20-16-6)2-3-14-11-8(12)4-7(17(18)19)5-9(11)13/h4-5,14H,2-3H2,1H3
InChIKeyOEUHTUUUZKMYML-UHFFFAOYSA-N
MW317.13 g/mol
LogP3.25
Rot. Bonds5

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

2,6-dichloro-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-4-nitroaniline (PubChem CID 104917386) has the molecular formula C11H10Cl2N4O3 and a molecular weight of 317.13 g/mol. Its IUPAC name is 2,6-dichloro-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-4-nitroaniline.

Molecular Properties

Compound Name2,6-dichloro-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-4-nitroaniline
PubChem CID104917386
Molecular FormulaC11H10Cl2N4O3
Molecular Weight317.13 g/mol
Exact Mass316.01
IUPAC Name2,6-dichloro-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-4-nitroaniline
SMILESCc1noc(CCNc2c(Cl)cc([N+](=O)[O-])cc2Cl)n1
InChIInChI=1S/C11H10Cl2N4O3/c1-6-15-10(20-16-6)2-3-14-11-8(12)4-7(17(18)19)5-9(11)13/h4-5,14H,2-3H2,1H3
InChIKeyOEUHTUUUZKMYML-UHFFFAOYSA-N
XLogP3.25
TPSA94.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.13
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-5-nitro-1,3-benzoxazol-2-amine
CID 106418783
N-[(3-fluoro-5-nitrophenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine
CID 106416358
N-methyl-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]-5-nitrobenzamide
CID 133305971
2,6-dichloro-4-nitro-N-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]aniline
CID 133485097
3,5-dichloro-6-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-N-propylpyridine-2,6-diamine
CID 106424413
N-[(2-bromo-4-nitrophenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine
CID 106417109
2,6-dichloro-N-(2-methoxyethyl)-4-nitroaniline
CID 104916965
3,5-dichloro-6-hydrazinyl-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]pyridin-2-amine
CID 106424765
2-N,6-dimethyl-4-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-5-nitropyrimidine-2,4-diamine
CID 106424456
2,6-dichloro-4-nitro-N-(2-pyridin-3-ylethyl)aniline
CID 104917126
2,6-dichloro-N-(4-methylsulfanylbutyl)-4-nitroaniline
CID 106891691
2-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[(5-nitrothiophen-3-yl)methyl]ethanamine
CID 103647935

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-4-nitroaniline?
The IUPAC name of 2,6-dichloro-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-4-nitroaniline (CID 104917386) is 2,6-dichloro-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-4-nitroaniline.
What is the SMILES notation for 2,6-dichloro-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-4-nitroaniline?
The canonical SMILES for 2,6-dichloro-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-4-nitroaniline is Cc1noc(CCNc2c(Cl)cc([N+](=O)[O-])cc2Cl)n1.
What is the InChIKey of 2,6-dichloro-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-4-nitroaniline?
The InChIKey is OEUHTUUUZKMYML-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl2N4O3/c1-6-15-10(20-16-6)2-3-14-11-8(12)4-7(17(18)19)5-9(11)13/h4-5,14H,2-3H2,1H3.
What are the key properties of 2,6-dichloro-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-4-nitroaniline?
2,6-dichloro-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-4-nitroaniline has a molecular weight of 317.13 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-4-nitroaniline is sourced from PubChem (CID 104917386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).