2-chloro-N-[3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]propyl]-4-nitroaniline

C15H19ClN4O3 — CID 47080468

IUPAC2-chloro-N-[3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]propyl]-4-nitroaniline
SMILESCC(C)Cc1noc(CCCNc2ccc([N+](=O)[O-])cc2Cl)n1
InChIInChI=1S/C15H19ClN4O3/c1-10(2)8-14-18-15(23-19-14)4-3-7-17-13-6-5-11(20(21)22)9-12(13)16/h5-6,9-10,17H,3-4,7-8H2,1-2H3
InChIKeyULHLCZTUYHIEJI-UHFFFAOYSA-N
MW338.80 g/mol
LogP3.87
Rot. Bonds8

About 2-chloro-N-[3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]propyl]-4-nitroaniline

2-chloro-N-[3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]propyl]-4-nitroaniline (PubChem CID 47080468) has the molecular formula C15H19ClN4O3 and a molecular weight of 338.80 g/mol. Its IUPAC name is 2-chloro-N-[3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]propyl]-4-nitroaniline.

Molecular Properties

Compound Name2-chloro-N-[3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]propyl]-4-nitroaniline
PubChem CID47080468
Molecular FormulaC15H19ClN4O3
Molecular Weight338.80 g/mol
Exact Mass338.11
IUPAC Name2-chloro-N-[3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]propyl]-4-nitroaniline
SMILESCC(C)Cc1noc(CCCNc2ccc([N+](=O)[O-])cc2Cl)n1
InChIInChI=1S/C15H19ClN4O3/c1-10(2)8-14-18-15(23-19-14)4-3-7-17-13-6-5-11(20(21)22)9-12(13)16/h5-6,9-10,17H,3-4,7-8H2,1-2H3
InChIKeyULHLCZTUYHIEJI-UHFFFAOYSA-N
XLogP3.87
TPSA94.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.80
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 2-[(2-chloro-4-nitrobenzoyl)amino]benzoate
CID 24631276
2-chloro-4-nitro-N-pent-4-ynylaniline
CID 103704363
1-[5-(2-chloro-4-nitrophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 120868448
2-chloro-N-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(trifluoromethyl)aniline
CID 55893231
5-nitro-2-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethylamino]benzonitrile
CID 133295642
2-chloro-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-nitroaniline
CID 47406152
N-[3-(2-chloro-4-nitroanilino)propyl]-1-phenylmethanesulfonamide
CID 561067
(2R)-3-(2-chloro-4-nitroanilino)-2-methylpropanenitrile
CID 95785203
N-[2-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzenesulfonamide
CID 120868800
N'-(2-chloro-4-nitrophenyl)-N-[(4-propan-2-ylphenyl)methyl]ethane-1,2-diamine;hydrochloride
CID 17331864
2-iodo-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-4-nitroaniline
CID 106418550
[4-[2-(2-chloro-4-nitroanilino)ethyl]phenyl]methanol
CID 133455289

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]propyl]-4-nitroaniline?
The IUPAC name of 2-chloro-N-[3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]propyl]-4-nitroaniline (CID 47080468) is 2-chloro-N-[3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]propyl]-4-nitroaniline.
What is the SMILES notation for 2-chloro-N-[3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]propyl]-4-nitroaniline?
The canonical SMILES for 2-chloro-N-[3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]propyl]-4-nitroaniline is CC(C)Cc1noc(CCCNc2ccc([N+](=O)[O-])cc2Cl)n1.
What is the InChIKey of 2-chloro-N-[3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]propyl]-4-nitroaniline?
The InChIKey is ULHLCZTUYHIEJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN4O3/c1-10(2)8-14-18-15(23-19-14)4-3-7-17-13-6-5-11(20(21)22)9-12(13)16/h5-6,9-10,17H,3-4,7-8H2,1-2H3.
What are the key properties of 2-chloro-N-[3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]propyl]-4-nitroaniline?
2-chloro-N-[3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]propyl]-4-nitroaniline has a molecular weight of 338.80 g/mol, XLogP of 3.87, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]propyl]-4-nitroaniline is sourced from PubChem (CID 47080468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).