2,6-dichloro-4-nitro-N-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]aniline

C16H12Cl2N4O3 — CID 133485097

IUPAC2,6-dichloro-4-nitro-N-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]aniline
SMILESO=[N+]([O-])c1cc(Cl)c(NCCc2nnc(-c3ccccc3)o2)c(Cl)c1
InChIInChI=1S/C16H12Cl2N4O3/c17-12-8-11(22(23)24)9-13(18)15(12)19-7-6-14-20-21-16(25-14)10-4-2-1-3-5-10/h1-5,8-9,19H,6-7H2
InChIKeyUIVVENAMQWODTD-UHFFFAOYSA-N
MW379.20 g/mol
LogP4.61
Rot. Bonds6

About 2,6-dichloro-4-nitro-N-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]aniline

2,6-dichloro-4-nitro-N-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]aniline (PubChem CID 133485097) has the molecular formula C16H12Cl2N4O3 and a molecular weight of 379.20 g/mol. Its IUPAC name is 2,6-dichloro-4-nitro-N-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]aniline.

Molecular Properties

Compound Name2,6-dichloro-4-nitro-N-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]aniline
PubChem CID133485097
Molecular FormulaC16H12Cl2N4O3
Molecular Weight379.20 g/mol
Exact Mass378.03
IUPAC Name2,6-dichloro-4-nitro-N-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]aniline
SMILESO=[N+]([O-])c1cc(Cl)c(NCCc2nnc(-c3ccccc3)o2)c(Cl)c1
InChIInChI=1S/C16H12Cl2N4O3/c17-12-8-11(22(23)24)9-13(18)15(12)19-7-6-14-20-21-16(25-14)10-4-2-1-3-5-10/h1-5,8-9,19H,6-7H2
InChIKeyUIVVENAMQWODTD-UHFFFAOYSA-N
XLogP4.61
TPSA94.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.20
LogP ≤ 54.61
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

2,5-dichloro-N-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]aniline
CID 110653804
2-[(2,6-dibromo-4-nitrophenoxy)methyl]-5-phenyl-1,3,4-oxadiazole
CID 2397376
2,6-dichloro-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-4-nitroaniline
CID 104917386
2-[(4-nitrophenyl)methyl]-5-phenyl-1,3,4-oxadiazole
CID 13004923
N-[2-[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]cyclopropanamine
CID 62164852
2,6-dichloro-4-nitro-N-(2-phenoxyethyl)aniline
CID 106891512
2,6-dichloro-4-nitro-N-(2-pyridin-3-ylethyl)aniline
CID 104917126
2-[(3-nitrophenoxy)methyl]-5-phenyl-1,3,4-oxadiazole
CID 5123449
2-(2-chloroethyl)-5-phenyl-1,3,4-oxadiazole
CID 39242176
3-[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-propan-2-ylpropan-1-amine
CID 62138573
3-(5-phenyl-1,3,4-oxadiazol-2-yl)propanoate
CID 7130632
4-ethyl-N-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]aniline
CID 110653733

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-4-nitro-N-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]aniline?
The IUPAC name of 2,6-dichloro-4-nitro-N-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]aniline (CID 133485097) is 2,6-dichloro-4-nitro-N-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]aniline.
What is the SMILES notation for 2,6-dichloro-4-nitro-N-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]aniline?
The canonical SMILES for 2,6-dichloro-4-nitro-N-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]aniline is O=[N+]([O-])c1cc(Cl)c(NCCc2nnc(-c3ccccc3)o2)c(Cl)c1.
What is the InChIKey of 2,6-dichloro-4-nitro-N-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]aniline?
The InChIKey is UIVVENAMQWODTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2N4O3/c17-12-8-11(22(23)24)9-13(18)15(12)19-7-6-14-20-21-16(25-14)10-4-2-1-3-5-10/h1-5,8-9,19H,6-7H2.
What are the key properties of 2,6-dichloro-4-nitro-N-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]aniline?
2,6-dichloro-4-nitro-N-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]aniline has a molecular weight of 379.20 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-4-nitro-N-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]aniline is sourced from PubChem (CID 133485097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).