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

C14H16N4O3 — CID 61352509

IUPAC1-[5-(3-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclohexan-1-amine
SMILESNC1(c2noc(-c3cccc([N+](=O)[O-])c3)n2)CCCCC1
InChIInChI=1S/C14H16N4O3/c15-14(7-2-1-3-8-14)13-16-12(21-17-13)10-5-4-6-11(9-10)18(19)20/h4-6,9H,1-3,7-8,15H2
InChIKeyAXCDCVPYJLFRKG-UHFFFAOYSA-N
MW288.31 g/mol
LogP2.76
Rot. Bonds3

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

1-[5-(3-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclohexan-1-amine (PubChem CID 61352509) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is 1-[5-(3-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclohexan-1-amine.

Molecular Properties

Compound Name1-[5-(3-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclohexan-1-amine
PubChem CID61352509
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Name1-[5-(3-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclohexan-1-amine
SMILESNC1(c2noc(-c3cccc([N+](=O)[O-])c3)n2)CCCCC1
InChIInChI=1S/C14H16N4O3/c15-14(7-2-1-3-8-14)13-16-12(21-17-13)10-5-4-6-11(9-10)18(19)20/h4-6,9H,1-3,7-8,15H2
InChIKeyAXCDCVPYJLFRKG-UHFFFAOYSA-N
XLogP2.76
TPSA108.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 52.76
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

1-[5-(3-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120859522
1-[5-(4-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120859325
1-[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]cycloheptan-1-amine
CID 61354336
1-[5-(3-methylsulfonyl-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120852472
5-(3-nitrophenyl)-1,2,4-oxadiazol-3-amine
CID 63692611
1-[5-(3,4-difluorophenyl)-1,2,4-oxadiazol-3-yl]cycloheptan-1-amine
CID 61353726
1-[5-[3-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120850426
1-[5-[1-(3-nitrophenyl)triazol-4-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120859870
[5-(3-nitrophenyl)-1,2,4-oxadiazol-3-yl]methanamine
CID 61324976
1-[5-(3,4-dichlorophenyl)-1,2,4-oxadiazol-3-yl]cycloheptan-1-amine
CID 61351934
1-[5-[(3-nitrophenoxy)methyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120854893
1-[5-(3-propoxyphenyl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 62920379

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclohexan-1-amine?
The IUPAC name of 1-[5-(3-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclohexan-1-amine (CID 61352509) is 1-[5-(3-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclohexan-1-amine.
What is the SMILES notation for 1-[5-(3-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclohexan-1-amine?
The canonical SMILES for 1-[5-(3-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclohexan-1-amine is NC1(c2noc(-c3cccc([N+](=O)[O-])c3)n2)CCCCC1.
What is the InChIKey of 1-[5-(3-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclohexan-1-amine?
The InChIKey is AXCDCVPYJLFRKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c15-14(7-2-1-3-8-14)13-16-12(21-17-13)10-5-4-6-11(9-10)18(19)20/h4-6,9H,1-3,7-8,15H2.
What are the key properties of 1-[5-(3-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclohexan-1-amine?
1-[5-(3-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclohexan-1-amine has a molecular weight of 288.31 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclohexan-1-amine is sourced from PubChem (CID 61352509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).