N-methyl-1-[5-nitro-2-(1,2-oxazol-5-ylmethoxy)phenyl]methanamine

C12H13N3O4 — CID 60889775

IUPACN-methyl-1-[5-nitro-2-(1,2-oxazol-5-ylmethoxy)phenyl]methanamine
SMILESCNCc1cc([N+](=O)[O-])ccc1OCc1ccno1
InChIInChI=1S/C12H13N3O4/c1-13-7-9-6-10(15(16)17)2-3-12(9)18-8-11-4-5-14-19-11/h2-6,13H,7-8H2,1H3
InChIKeyMRDHQOJBQPWTEG-UHFFFAOYSA-N
MW263.25 g/mol
LogP1.88
Rot. Bonds6

About N-methyl-1-[5-nitro-2-(1,2-oxazol-5-ylmethoxy)phenyl]methanamine

N-methyl-1-[5-nitro-2-(1,2-oxazol-5-ylmethoxy)phenyl]methanamine (PubChem CID 60889775) has the molecular formula C12H13N3O4 and a molecular weight of 263.25 g/mol. Its IUPAC name is N-methyl-1-[5-nitro-2-(1,2-oxazol-5-ylmethoxy)phenyl]methanamine.

Molecular Properties

Compound NameN-methyl-1-[5-nitro-2-(1,2-oxazol-5-ylmethoxy)phenyl]methanamine
PubChem CID60889775
Molecular FormulaC12H13N3O4
Molecular Weight263.25 g/mol
Exact Mass263.09
IUPAC NameN-methyl-1-[5-nitro-2-(1,2-oxazol-5-ylmethoxy)phenyl]methanamine
SMILESCNCc1cc([N+](=O)[O-])ccc1OCc1ccno1
InChIInChI=1S/C12H13N3O4/c1-13-7-9-6-10(15(16)17)2-3-12(9)18-8-11-4-5-14-19-11/h2-6,13H,7-8H2,1H3
InChIKeyMRDHQOJBQPWTEG-UHFFFAOYSA-N
XLogP1.88
TPSA90.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 51.88
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

N-[[5-nitro-2-(1,2-oxazol-5-ylmethoxy)phenyl]methyl]propan-1-amine
CID 60888640
[5-nitro-2-(1,2-oxazol-5-ylmethoxy)phenyl]methanol
CID 43472939
N-methyl-1-[5-nitro-2-(pyridin-3-ylmethoxy)phenyl]methanamine
CID 43472667
1-[2-[(4-chlorophenyl)methoxy]-5-nitrophenyl]-N-methylmethanamine
CID 60888633
1-[3-fluoro-4-(1,2-oxazol-5-ylmethoxy)phenyl]-N-methylmethanamine
CID 107686603
1-[2-[(3-chlorophenyl)methoxy]-5-nitrophenyl]-N-methylmethanamine
CID 60889197
N-methyl-1-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-5-nitrophenyl]methanamine
CID 115942201
3-[2-(methylaminomethyl)-4-nitrophenoxy]propane-1,2-diol
CID 82849676
N-methyl-1-[5-nitro-2-(2-phenylethoxy)phenyl]methanamine
CID 43472675
N-methyl-1-[2-[2-(2-methylpropoxy)ethoxy]-5-nitrophenyl]methanamine
CID 106449890
1-[2-(3-methoxy-3-methylbutoxy)-5-nitrophenyl]-N-methylmethanamine
CID 103032711
2-iodo-4-nitro-N-(1,2-oxazol-5-ylmethyl)aniline
CID 106419092

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[5-nitro-2-(1,2-oxazol-5-ylmethoxy)phenyl]methanamine?
The IUPAC name of N-methyl-1-[5-nitro-2-(1,2-oxazol-5-ylmethoxy)phenyl]methanamine (CID 60889775) is N-methyl-1-[5-nitro-2-(1,2-oxazol-5-ylmethoxy)phenyl]methanamine.
What is the SMILES notation for N-methyl-1-[5-nitro-2-(1,2-oxazol-5-ylmethoxy)phenyl]methanamine?
The canonical SMILES for N-methyl-1-[5-nitro-2-(1,2-oxazol-5-ylmethoxy)phenyl]methanamine is CNCc1cc([N+](=O)[O-])ccc1OCc1ccno1.
What is the InChIKey of N-methyl-1-[5-nitro-2-(1,2-oxazol-5-ylmethoxy)phenyl]methanamine?
The InChIKey is MRDHQOJBQPWTEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4/c1-13-7-9-6-10(15(16)17)2-3-12(9)18-8-11-4-5-14-19-11/h2-6,13H,7-8H2,1H3.
What are the key properties of N-methyl-1-[5-nitro-2-(1,2-oxazol-5-ylmethoxy)phenyl]methanamine?
N-methyl-1-[5-nitro-2-(1,2-oxazol-5-ylmethoxy)phenyl]methanamine has a molecular weight of 263.25 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[5-nitro-2-(1,2-oxazol-5-ylmethoxy)phenyl]methanamine is sourced from PubChem (CID 60889775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).