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

C12H13ClN4O4 — CID 3794222

IUPAC4-chloro-N-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]propyl]-2-nitroaniline
SMILESCc1nonc1OC(C)CNc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C12H13ClN4O4/c1-7(20-12-8(2)15-21-16-12)6-14-10-4-3-9(13)5-11(10)17(18)19/h3-5,7,14H,6H2,1-2H3
InChIKeyAHYNAWVBDOVMFE-UHFFFAOYSA-N
MW312.71 g/mol
LogP2.82
Rot. Bonds6

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

4-chloro-N-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]propyl]-2-nitroaniline (PubChem CID 3794222) has the molecular formula C12H13ClN4O4 and a molecular weight of 312.71 g/mol. Its IUPAC name is 4-chloro-N-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]propyl]-2-nitroaniline.

Molecular Properties

Compound Name4-chloro-N-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]propyl]-2-nitroaniline
PubChem CID3794222
Molecular FormulaC12H13ClN4O4
Molecular Weight312.71 g/mol
Exact Mass312.06
IUPAC Name4-chloro-N-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]propyl]-2-nitroaniline
SMILESCc1nonc1OC(C)CNc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C12H13ClN4O4/c1-7(20-12-8(2)15-21-16-12)6-14-10-4-3-9(13)5-11(10)17(18)19/h3-5,7,14H,6H2,1-2H3
InChIKeyAHYNAWVBDOVMFE-UHFFFAOYSA-N
XLogP2.82
TPSA103.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.71
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

4-chloro-2-nitro-N-[(2R)-2-[(4-phenyl-1,2,5-oxadiazol-3-yl)oxy]propyl]aniline
CID 7073999
1-N-(4-chloro-2-nitrophenyl)-2-N-cyclopropyl-2-N-methylpropane-1,2-diamine
CID 103080726
4-chloro-N-(2-methoxyethyl)-2-nitroaniline
CID 28542742
2-[(4-chloro-2-nitroanilino)methyl]-4,4-dimethylpentanoic acid
CID 107474966
N-butan-2-yl-4-chloro-2-nitroaniline
CID 43080388
3-(4-chloro-2-nitroanilino)-2-methylbutan-1-ol
CID 113240538
4-chloro-N-(3-methoxypropyl)-2-nitroaniline
CID 43089839
4-chloro-N-(2-methylpentan-3-yl)-2-nitroaniline
CID 43781661
N-[2-methyl-1-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]propan-2-yl]-2-nitro-4-(trifluoromethyl)aniline
CID 2943128
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 4-propan-2-yloxybenzoate
CID 7193519
4-chloro-N-(1-methoxy-3-methylbutan-2-yl)-2-nitroaniline
CID 65048341
4-(2-methoxypropylamino)-3-nitrobenzaldehyde
CID 102699055

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]propyl]-2-nitroaniline?
The IUPAC name of 4-chloro-N-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]propyl]-2-nitroaniline (CID 3794222) is 4-chloro-N-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]propyl]-2-nitroaniline.
What is the SMILES notation for 4-chloro-N-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]propyl]-2-nitroaniline?
The canonical SMILES for 4-chloro-N-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]propyl]-2-nitroaniline is Cc1nonc1OC(C)CNc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 4-chloro-N-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]propyl]-2-nitroaniline?
The InChIKey is AHYNAWVBDOVMFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O4/c1-7(20-12-8(2)15-21-16-12)6-14-10-4-3-9(13)5-11(10)17(18)19/h3-5,7,14H,6H2,1-2H3.
What are the key properties of 4-chloro-N-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]propyl]-2-nitroaniline?
4-chloro-N-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]propyl]-2-nitroaniline has a molecular weight of 312.71 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]propyl]-2-nitroaniline is sourced from PubChem (CID 3794222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).