1-[5-[(2-chloro-4-nitrophenyl)methyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride

C14H16Cl2N4O3 — CID 120851713

IUPAC1-[5-[(2-chloro-4-nitrophenyl)methyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
SMILESCl.NC1(c2noc(Cc3ccc([N+](=O)[O-])cc3Cl)n2)CCCC1
InChIInChI=1S/C14H15ClN4O3.ClH/c15-11-8-10(19(20)21)4-3-9(11)7-12-17-13(18-22-12)14(16)5-1-2-6-14;/h3-4,8H,1-2,5-7,16H2;1H
InChIKeyIMGUJYLQEWWOOW-UHFFFAOYSA-N
MW359.21 g/mol
LogP3.37
Rot. Bonds4

About 1-[5-[(2-chloro-4-nitrophenyl)methyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride

1-[5-[(2-chloro-4-nitrophenyl)methyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride (PubChem CID 120851713) has the molecular formula C14H16Cl2N4O3 and a molecular weight of 359.21 g/mol. Its IUPAC name is 1-[5-[(2-chloro-4-nitrophenyl)methyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride.

Molecular Properties

Compound Name1-[5-[(2-chloro-4-nitrophenyl)methyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
PubChem CID120851713
Molecular FormulaC14H16Cl2N4O3
Molecular Weight359.21 g/mol
Exact Mass358.06
IUPAC Name1-[5-[(2-chloro-4-nitrophenyl)methyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
SMILESCl.NC1(c2noc(Cc3ccc([N+](=O)[O-])cc3Cl)n2)CCCC1
InChIInChI=1S/C14H15ClN4O3.ClH/c15-11-8-10(19(20)21)4-3-9(11)7-12-17-13(18-22-12)14(16)5-1-2-6-14;/h3-4,8H,1-2,5-7,16H2;1H
InChIKeyIMGUJYLQEWWOOW-UHFFFAOYSA-N
XLogP3.37
TPSA108.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.21
LogP ≤ 53.37
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-[(2,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 120856616
1-[5-[(3-nitrophenoxy)methyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120854893
1-[(2-chloro-4-nitrophenyl)methyl]cyclopropan-1-amine
CID 66026879
1-[[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]methyl]-5-nitropyridin-2-one
CID 120857146
1-[5-[(4-nitrophenoxy)methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120861869
1-[5-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-3-yl]cycloheptan-1-amine
CID 61352533
N-[2-[3-(1-aminocyclobutyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzenesulfonamide;hydrochloride
CID 120863717
N-[2-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]ethyl]-4-nitrobenzamide
CID 120850141
1-[5-(3-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclohexan-1-amine
CID 61352509
1-[5-[(5-chloro-2-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120862598
1-[5-(4-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120859325
1-[(2-chloro-4-nitrophenyl)methyl]cyclooctane-1-carbonitrile
CID 80609889

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(2-chloro-4-nitrophenyl)methyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride?
The IUPAC name of 1-[5-[(2-chloro-4-nitrophenyl)methyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride (CID 120851713) is 1-[5-[(2-chloro-4-nitrophenyl)methyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride.
What is the SMILES notation for 1-[5-[(2-chloro-4-nitrophenyl)methyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride?
The canonical SMILES for 1-[5-[(2-chloro-4-nitrophenyl)methyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride is Cl.NC1(c2noc(Cc3ccc([N+](=O)[O-])cc3Cl)n2)CCCC1.
What is the InChIKey of 1-[5-[(2-chloro-4-nitrophenyl)methyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride?
The InChIKey is IMGUJYLQEWWOOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN4O3.ClH/c15-11-8-10(19(20)21)4-3-9(11)7-12-17-13(18-22-12)14(16)5-1-2-6-14;/h3-4,8H,1-2,5-7,16H2;1H.
What are the key properties of 1-[5-[(2-chloro-4-nitrophenyl)methyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride?
1-[5-[(2-chloro-4-nitrophenyl)methyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride has a molecular weight of 359.21 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(2-chloro-4-nitrophenyl)methyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride is sourced from PubChem (CID 120851713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).