N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-1-(5-nitrofuran-2-yl)methanamine

C11H13N3O4 — CID 103275263

IUPACN-[(5-ethyl-1,3-oxazol-2-yl)methyl]-1-(5-nitrofuran-2-yl)methanamine
SMILESCCc1cnc(CNCc2ccc([N+](=O)[O-])o2)o1
InChIInChI=1S/C11H13N3O4/c1-2-8-6-13-10(17-8)7-12-5-9-3-4-11(18-9)14(15)16/h3-4,6,12H,2,5,7H2,1H3
InChIKeyXSMCGIRWWNWTDS-UHFFFAOYSA-N
MW251.24 g/mol
LogP2.03
Rot. Bonds6

About N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-1-(5-nitrofuran-2-yl)methanamine

N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-1-(5-nitrofuran-2-yl)methanamine (PubChem CID 103275263) has the molecular formula C11H13N3O4 and a molecular weight of 251.24 g/mol. Its IUPAC name is N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-1-(5-nitrofuran-2-yl)methanamine.

Molecular Properties

Compound NameN-[(5-ethyl-1,3-oxazol-2-yl)methyl]-1-(5-nitrofuran-2-yl)methanamine
PubChem CID103275263
Molecular FormulaC11H13N3O4
Molecular Weight251.24 g/mol
Exact Mass251.09
IUPAC NameN-[(5-ethyl-1,3-oxazol-2-yl)methyl]-1-(5-nitrofuran-2-yl)methanamine
SMILESCCc1cnc(CNCc2ccc([N+](=O)[O-])o2)o1
InChIInChI=1S/C11H13N3O4/c1-2-8-6-13-10(17-8)7-12-5-9-3-4-11(18-9)14(15)16/h3-4,6,12H,2,5,7H2,1H3
InChIKeyXSMCGIRWWNWTDS-UHFFFAOYSA-N
XLogP2.03
TPSA94.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 52.03
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

1-(2-chloro-4-nitrophenyl)-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]methanamine
CID 103275304
N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-2-(4-nitrophenoxy)ethanamine
CID 106371557
N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-1-(4-methyl-3-nitrophenyl)methanamine
CID 103275097
N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-1-(2-methoxy-5-nitrophenyl)methanamine
CID 106371637
N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-1-(3-methoxy-5-nitrophenyl)methanamine
CID 106371265
N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-4-nitropyridin-2-amine
CID 114180511
1-(5-nitrofuran-2-yl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine
CID 78943449
N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-1-pyridin-4-ylmethanamine
CID 103275184
N-[(1-methylpyrazol-4-yl)methyl]-1-(5-nitrofuran-2-yl)methanamine
CID 61350028
N-methyl-1-(5-nitrofuran-2-yl)methanamine
CID 43754874
N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-1-(4-trimethylsilylphenyl)methanamine
CID 106371023
1-(5-nitrofuran-2-yl)-N-(1H-pyrazol-4-ylmethyl)methanamine
CID 60999790

Frequently Asked Questions

What is the IUPAC name of N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-1-(5-nitrofuran-2-yl)methanamine?
The IUPAC name of N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-1-(5-nitrofuran-2-yl)methanamine (CID 103275263) is N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-1-(5-nitrofuran-2-yl)methanamine.
What is the SMILES notation for N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-1-(5-nitrofuran-2-yl)methanamine?
The canonical SMILES for N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-1-(5-nitrofuran-2-yl)methanamine is CCc1cnc(CNCc2ccc([N+](=O)[O-])o2)o1.
What is the InChIKey of N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-1-(5-nitrofuran-2-yl)methanamine?
The InChIKey is XSMCGIRWWNWTDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O4/c1-2-8-6-13-10(17-8)7-12-5-9-3-4-11(18-9)14(15)16/h3-4,6,12H,2,5,7H2,1H3.
What are the key properties of N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-1-(5-nitrofuran-2-yl)methanamine?
N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-1-(5-nitrofuran-2-yl)methanamine has a molecular weight of 251.24 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-1-(5-nitrofuran-2-yl)methanamine is sourced from PubChem (CID 103275263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).