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

C14H12N4O3 — CID 106373840

IUPACN-[(5-methyl-1,3-oxazol-2-yl)methyl]-8-nitroquinolin-4-amine
SMILESCc1cnc(CNc2ccnc3c([N+](=O)[O-])cccc23)o1
InChIInChI=1S/C14H12N4O3/c1-9-7-17-13(21-9)8-16-11-5-6-15-14-10(11)3-2-4-12(14)18(19)20/h2-7H,8H2,1H3,(H,15,16)
InChIKeyTUOMFZYAOCBDEQ-UHFFFAOYSA-N
MW284.28 g/mol
LogP3.05
Rot. Bonds4

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

N-[(5-methyl-1,3-oxazol-2-yl)methyl]-8-nitroquinolin-4-amine (PubChem CID 106373840) has the molecular formula C14H12N4O3 and a molecular weight of 284.28 g/mol. Its IUPAC name is N-[(5-methyl-1,3-oxazol-2-yl)methyl]-8-nitroquinolin-4-amine.

Molecular Properties

Compound NameN-[(5-methyl-1,3-oxazol-2-yl)methyl]-8-nitroquinolin-4-amine
PubChem CID106373840
Molecular FormulaC14H12N4O3
Molecular Weight284.28 g/mol
Exact Mass284.09
IUPAC NameN-[(5-methyl-1,3-oxazol-2-yl)methyl]-8-nitroquinolin-4-amine
SMILESCc1cnc(CNc2ccnc3c([N+](=O)[O-])cccc23)o1
InChIInChI=1S/C14H12N4O3/c1-9-7-17-13(21-9)8-16-11-5-6-15-14-10(11)3-2-4-12(14)18(19)20/h2-7H,8H2,1H3,(H,15,16)
InChIKeyTUOMFZYAOCBDEQ-UHFFFAOYSA-N
XLogP3.05
TPSA94.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.28
LogP ≤ 53.05
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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Frequently Asked Questions

What is the IUPAC name of N-[(5-methyl-1,3-oxazol-2-yl)methyl]-8-nitroquinolin-4-amine?
The IUPAC name of N-[(5-methyl-1,3-oxazol-2-yl)methyl]-8-nitroquinolin-4-amine (CID 106373840) is N-[(5-methyl-1,3-oxazol-2-yl)methyl]-8-nitroquinolin-4-amine.
What is the SMILES notation for N-[(5-methyl-1,3-oxazol-2-yl)methyl]-8-nitroquinolin-4-amine?
The canonical SMILES for N-[(5-methyl-1,3-oxazol-2-yl)methyl]-8-nitroquinolin-4-amine is Cc1cnc(CNc2ccnc3c([N+](=O)[O-])cccc23)o1.
What is the InChIKey of N-[(5-methyl-1,3-oxazol-2-yl)methyl]-8-nitroquinolin-4-amine?
The InChIKey is TUOMFZYAOCBDEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O3/c1-9-7-17-13(21-9)8-16-11-5-6-15-14-10(11)3-2-4-12(14)18(19)20/h2-7H,8H2,1H3,(H,15,16).
What are the key properties of N-[(5-methyl-1,3-oxazol-2-yl)methyl]-8-nitroquinolin-4-amine?
N-[(5-methyl-1,3-oxazol-2-yl)methyl]-8-nitroquinolin-4-amine has a molecular weight of 284.28 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methyl-1,3-oxazol-2-yl)methyl]-8-nitroquinolin-4-amine is sourced from PubChem (CID 106373840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).