N-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl]-5-nitroquinolin-8-amine

C14H13N5O4 — CID 4057256

IUPACN-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl]-5-nitroquinolin-8-amine
SMILESCc1nonc1OCCNc1ccc([N+](=O)[O-])c2cccnc12
InChIInChI=1S/C14H13N5O4/c1-9-14(18-23-17-9)22-8-7-15-11-4-5-12(19(20)21)10-3-2-6-16-13(10)11/h2-6,15H,7-8H2,1H3
InChIKeyNJLPKXXTNXVUSV-UHFFFAOYSA-N
MW315.29 g/mol
LogP2.33
Rot. Bonds6

About N-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl]-5-nitroquinolin-8-amine

N-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl]-5-nitroquinolin-8-amine (PubChem CID 4057256) has the molecular formula C14H13N5O4 and a molecular weight of 315.29 g/mol. Its IUPAC name is N-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl]-5-nitroquinolin-8-amine.

Molecular Properties

Compound NameN-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl]-5-nitroquinolin-8-amine
PubChem CID4057256
Molecular FormulaC14H13N5O4
Molecular Weight315.29 g/mol
Exact Mass315.10
IUPAC NameN-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl]-5-nitroquinolin-8-amine
SMILESCc1nonc1OCCNc1ccc([N+](=O)[O-])c2cccnc12
InChIInChI=1S/C14H13N5O4/c1-9-14(18-23-17-9)22-8-7-15-11-4-5-12(19(20)21)10-3-2-6-16-13(10)11/h2-6,15H,7-8H2,1H3
InChIKeyNJLPKXXTNXVUSV-UHFFFAOYSA-N
XLogP2.33
TPSA116.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.29
LogP ≤ 52.33
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl]-5-nitroquinolin-8-amine?
The IUPAC name of N-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl]-5-nitroquinolin-8-amine (CID 4057256) is N-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl]-5-nitroquinolin-8-amine.
What is the SMILES notation for N-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl]-5-nitroquinolin-8-amine?
The canonical SMILES for N-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl]-5-nitroquinolin-8-amine is Cc1nonc1OCCNc1ccc([N+](=O)[O-])c2cccnc12.
What is the InChIKey of N-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl]-5-nitroquinolin-8-amine?
The InChIKey is NJLPKXXTNXVUSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O4/c1-9-14(18-23-17-9)22-8-7-15-11-4-5-12(19(20)21)10-3-2-6-16-13(10)11/h2-6,15H,7-8H2,1H3.
What are the key properties of N-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl]-5-nitroquinolin-8-amine?
N-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl]-5-nitroquinolin-8-amine has a molecular weight of 315.29 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl]-5-nitroquinolin-8-amine is sourced from PubChem (CID 4057256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).