N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-6-nitroquinolin-2-amine

C13H11N5O3 — CID 103703230

IUPACN-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-6-nitroquinolin-2-amine
SMILESCc1nc(CNc2ccc3cc([N+](=O)[O-])ccc3n2)no1
InChIInChI=1S/C13H11N5O3/c1-8-15-13(17-21-8)7-14-12-5-2-9-6-10(18(19)20)3-4-11(9)16-12/h2-6H,7H2,1H3,(H,14,16)
InChIKeyVMCIDEMNSIUIPR-UHFFFAOYSA-N
MW285.26 g/mol
LogP2.45
Rot. Bonds4

About N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-6-nitroquinolin-2-amine

N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-6-nitroquinolin-2-amine (PubChem CID 103703230) has the molecular formula C13H11N5O3 and a molecular weight of 285.26 g/mol. Its IUPAC name is N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-6-nitroquinolin-2-amine.

Molecular Properties

Compound NameN-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-6-nitroquinolin-2-amine
PubChem CID103703230
Molecular FormulaC13H11N5O3
Molecular Weight285.26 g/mol
Exact Mass285.09
IUPAC NameN-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-6-nitroquinolin-2-amine
SMILESCc1nc(CNc2ccc3cc([N+](=O)[O-])ccc3n2)no1
InChIInChI=1S/C13H11N5O3/c1-8-15-13(17-21-8)7-14-12-5-2-9-6-10(18(19)20)3-4-11(9)16-12/h2-6H,7H2,1H3,(H,14,16)
InChIKeyVMCIDEMNSIUIPR-UHFFFAOYSA-N
XLogP2.45
TPSA106.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.26
LogP ≤ 52.45
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

N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]quinolin-2-amine
CID 113243841
N-[(5-methyl-1,3-oxazol-2-yl)methyl]-6-nitroquinolin-2-amine
CID 107143500
6-nitro-N-prop-2-ynylquinolin-2-amine
CID 55040690
6-nitro-N-propylquinolin-2-amine
CID 43450859
6-nitro-N-(1,3-thiazol-5-ylmethyl)quinolin-2-amine
CID 104577433
N-[(1,5-dimethylpyrazol-4-yl)methyl]-6-nitroquinolin-2-amine
CID 133405682
N'-(6-nitroquinolin-2-yl)ethane-1,2-diamine
CID 43450811
N-(3-methylbutyl)-6-nitroquinolin-2-amine
CID 43450897
N-[(3-bromothiophen-2-yl)methyl]-6-nitroquinolin-2-amine
CID 78983744
N,2-dimethyl-N'-(6-nitroquinolin-2-yl)propane-1,3-diamine
CID 115303024
N-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-6-nitroquinolin-2-amine
CID 133459148
N-[(3,5-dimethylpyrazolidin-4-yl)methyl]-6-nitroquinolin-2-amine
CID 133306017

Frequently Asked Questions

What is the IUPAC name of N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-6-nitroquinolin-2-amine?
The IUPAC name of N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-6-nitroquinolin-2-amine (CID 103703230) is N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-6-nitroquinolin-2-amine.
What is the SMILES notation for N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-6-nitroquinolin-2-amine?
The canonical SMILES for N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-6-nitroquinolin-2-amine is Cc1nc(CNc2ccc3cc([N+](=O)[O-])ccc3n2)no1.
What is the InChIKey of N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-6-nitroquinolin-2-amine?
The InChIKey is VMCIDEMNSIUIPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5O3/c1-8-15-13(17-21-8)7-14-12-5-2-9-6-10(18(19)20)3-4-11(9)16-12/h2-6H,7H2,1H3,(H,14,16).
What are the key properties of N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-6-nitroquinolin-2-amine?
N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-6-nitroquinolin-2-amine has a molecular weight of 285.26 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-6-nitroquinolin-2-amine is sourced from PubChem (CID 103703230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).