N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-5-nitro-1,3-benzoxazol-2-amine

C12H11N5O4 — CID 106418783

IUPACN-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-5-nitro-1,3-benzoxazol-2-amine
SMILESCc1noc(CCNc2nc3cc([N+](=O)[O-])ccc3o2)n1
InChIInChI=1S/C12H11N5O4/c1-7-14-11(21-16-7)4-5-13-12-15-9-6-8(17(18)19)2-3-10(9)20-12/h2-3,6H,4-5H2,1H3,(H,13,15)
InChIKeyGQWAUWHRMHADRD-UHFFFAOYSA-N
MW289.25 g/mol
LogP2.08
Rot. Bonds5

About N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-5-nitro-1,3-benzoxazol-2-amine

N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-5-nitro-1,3-benzoxazol-2-amine (PubChem CID 106418783) has the molecular formula C12H11N5O4 and a molecular weight of 289.25 g/mol. Its IUPAC name is N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-5-nitro-1,3-benzoxazol-2-amine.

Molecular Properties

Compound NameN-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-5-nitro-1,3-benzoxazol-2-amine
PubChem CID106418783
Molecular FormulaC12H11N5O4
Molecular Weight289.25 g/mol
Exact Mass289.08
IUPAC NameN-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-5-nitro-1,3-benzoxazol-2-amine
SMILESCc1noc(CCNc2nc3cc([N+](=O)[O-])ccc3o2)n1
InChIInChI=1S/C12H11N5O4/c1-7-14-11(21-16-7)4-5-13-12-15-9-6-8(17(18)19)2-3-10(9)20-12/h2-3,6H,4-5H2,1H3,(H,13,15)
InChIKeyGQWAUWHRMHADRD-UHFFFAOYSA-N
XLogP2.08
TPSA120.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.25
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

5-nitro-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-1,3-benzoxazol-2-amine
CID 106403985
N-[2-(furan-2-yl)ethyl]-5-nitro-1,3-benzoxazol-2-amine
CID 79881702
N-(2-ethoxyethyl)-5-nitro-1,3-benzoxazol-2-amine
CID 79882875
N',N'-dimethyl-N-(5-nitro-1,3-benzoxazol-2-yl)butane-1,4-diamine
CID 79882882
N',N'-diethyl-N-(5-nitro-1,3-benzoxazol-2-yl)propane-1,3-diamine
CID 79884404
4-[(5-nitro-1,3-benzoxazol-2-yl)amino]butanamide
CID 79880912
N-methyl-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]-5-nitrobenzamide
CID 133305971
2,6-dichloro-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-4-nitroaniline
CID 104917386
ethyl 2-[(5-nitro-1,3-benzoxazol-2-yl)amino]acetate
CID 79883961
N-[(2-bromo-4-nitrophenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine
CID 106417109
N-tert-butyl-2-[(5-nitro-1,3-benzoxazol-2-yl)amino]acetamide
CID 115356784
N-butyl-6-nitro-1,3-benzoxazol-2-amine
CID 12711470

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-5-nitro-1,3-benzoxazol-2-amine?
The IUPAC name of N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-5-nitro-1,3-benzoxazol-2-amine (CID 106418783) is N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-5-nitro-1,3-benzoxazol-2-amine.
What is the SMILES notation for N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-5-nitro-1,3-benzoxazol-2-amine?
The canonical SMILES for N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-5-nitro-1,3-benzoxazol-2-amine is Cc1noc(CCNc2nc3cc([N+](=O)[O-])ccc3o2)n1.
What is the InChIKey of N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-5-nitro-1,3-benzoxazol-2-amine?
The InChIKey is GQWAUWHRMHADRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O4/c1-7-14-11(21-16-7)4-5-13-12-15-9-6-8(17(18)19)2-3-10(9)20-12/h2-3,6H,4-5H2,1H3,(H,13,15).
What are the key properties of N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-5-nitro-1,3-benzoxazol-2-amine?
N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-5-nitro-1,3-benzoxazol-2-amine has a molecular weight of 289.25 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-5-nitro-1,3-benzoxazol-2-amine is sourced from PubChem (CID 106418783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).