5-[4-(3-methoxypropylamino)-3-nitrophenyl]-1,3,4-oxadiazol-2-amine

C12H15N5O4 — CID 91689185

IUPAC5-[4-(3-methoxypropylamino)-3-nitrophenyl]-1,3,4-oxadiazol-2-amine
SMILESCOCCCNc1ccc(-c2nnc(N)o2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15N5O4/c1-20-6-2-5-14-9-4-3-8(7-10(9)17(18)19)11-15-16-12(13)21-11/h3-4,7,14H,2,5-6H2,1H3,(H2,13,16)
InChIKeyVIQBBCZOKRCMIJ-UHFFFAOYSA-N
MW293.28 g/mol
LogP1.68
Rot. Bonds7

About 5-[4-(3-methoxypropylamino)-3-nitrophenyl]-1,3,4-oxadiazol-2-amine

5-[4-(3-methoxypropylamino)-3-nitrophenyl]-1,3,4-oxadiazol-2-amine (PubChem CID 91689185) has the molecular formula C12H15N5O4 and a molecular weight of 293.28 g/mol. Its IUPAC name is 5-[4-(3-methoxypropylamino)-3-nitrophenyl]-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound Name5-[4-(3-methoxypropylamino)-3-nitrophenyl]-1,3,4-oxadiazol-2-amine
PubChem CID91689185
Molecular FormulaC12H15N5O4
Molecular Weight293.28 g/mol
Exact Mass293.11
IUPAC Name5-[4-(3-methoxypropylamino)-3-nitrophenyl]-1,3,4-oxadiazol-2-amine
SMILESCOCCCNc1ccc(-c2nnc(N)o2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15N5O4/c1-20-6-2-5-14-9-4-3-8(7-10(9)17(18)19)11-15-16-12(13)21-11/h3-4,7,14H,2,5-6H2,1H3,(H2,13,16)
InChIKeyVIQBBCZOKRCMIJ-UHFFFAOYSA-N
XLogP1.68
TPSA129.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'}

Analyze 5-[4-(3-methoxypropylamino)-3-nitrophenyl]-1,3,4-oxadiazol-2-amine 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

1-N-(3-methoxypropyl)-2-nitrobenzene-1,4-diamine
CID 95446704
4-iodo-N-(3-methoxypropyl)-2-nitroaniline
CID 60767123
4-chloro-N-(3-methoxypropyl)-2-nitroaniline
CID 43089839
4-(3-methoxypropylamino)-3-nitrobenzonitrile
CID 39771872
4-methoxy-N-(4-methoxybutyl)-2-nitroaniline
CID 60965413
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(2-methoxyethylamino)-3-nitrobenzoate
CID 55403913
4-(4-methoxybutylamino)-3-nitrobenzoic acid
CID 60965695
4-methoxy-N-(2-methoxyethyl)-2-nitroaniline
CID 28549886
4-(3-methoxypropylamino)-N,N-dimethyl-3-nitrobenzamide
CID 82992510
4-(2-methoxyethylamino)-3-nitrobenzamide
CID 4883684
N-(3-methoxypropyl)-8-nitroquinolin-5-amine
CID 43386307
N-(3-methoxypropyl)-4-nitropyridin-3-amine
CID 123201064

Frequently Asked Questions

What is the IUPAC name of 5-[4-(3-methoxypropylamino)-3-nitrophenyl]-1,3,4-oxadiazol-2-amine?
The IUPAC name of 5-[4-(3-methoxypropylamino)-3-nitrophenyl]-1,3,4-oxadiazol-2-amine (CID 91689185) is 5-[4-(3-methoxypropylamino)-3-nitrophenyl]-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for 5-[4-(3-methoxypropylamino)-3-nitrophenyl]-1,3,4-oxadiazol-2-amine?
The canonical SMILES for 5-[4-(3-methoxypropylamino)-3-nitrophenyl]-1,3,4-oxadiazol-2-amine is COCCCNc1ccc(-c2nnc(N)o2)cc1[N+](=O)[O-].
What is the InChIKey of 5-[4-(3-methoxypropylamino)-3-nitrophenyl]-1,3,4-oxadiazol-2-amine?
The InChIKey is VIQBBCZOKRCMIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O4/c1-20-6-2-5-14-9-4-3-8(7-10(9)17(18)19)11-15-16-12(13)21-11/h3-4,7,14H,2,5-6H2,1H3,(H2,13,16).
What are the key properties of 5-[4-(3-methoxypropylamino)-3-nitrophenyl]-1,3,4-oxadiazol-2-amine?
5-[4-(3-methoxypropylamino)-3-nitrophenyl]-1,3,4-oxadiazol-2-amine has a molecular weight of 293.28 g/mol, XLogP of 1.68, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3-methoxypropylamino)-3-nitrophenyl]-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 91689185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).