[3-[(3-methyl-1,2-oxazol-5-yl)methoxy]-4-nitrophenyl]methanamine

C12H13N3O4 — CID 62114456

IUPAC[3-[(3-methyl-1,2-oxazol-5-yl)methoxy]-4-nitrophenyl]methanamine
SMILESCc1cc(COc2cc(CN)ccc2[N+](=O)[O-])on1
InChIInChI=1S/C12H13N3O4/c1-8-4-10(19-14-8)7-18-12-5-9(6-13)2-3-11(12)15(16)17/h2-5H,6-7,13H2,1H3
InChIKeyLTHIKTDDRSAWHR-UHFFFAOYSA-N
MW263.25 g/mol
LogP1.93
Rot. Bonds5

About [3-[(3-methyl-1,2-oxazol-5-yl)methoxy]-4-nitrophenyl]methanamine

[3-[(3-methyl-1,2-oxazol-5-yl)methoxy]-4-nitrophenyl]methanamine (PubChem CID 62114456) has the molecular formula C12H13N3O4 and a molecular weight of 263.25 g/mol. Its IUPAC name is [3-[(3-methyl-1,2-oxazol-5-yl)methoxy]-4-nitrophenyl]methanamine.

Molecular Properties

Compound Name[3-[(3-methyl-1,2-oxazol-5-yl)methoxy]-4-nitrophenyl]methanamine
PubChem CID62114456
Molecular FormulaC12H13N3O4
Molecular Weight263.25 g/mol
Exact Mass263.09
IUPAC Name[3-[(3-methyl-1,2-oxazol-5-yl)methoxy]-4-nitrophenyl]methanamine
SMILESCc1cc(COc2cc(CN)ccc2[N+](=O)[O-])on1
InChIInChI=1S/C12H13N3O4/c1-8-4-10(19-14-8)7-18-12-5-9(6-13)2-3-11(12)15(16)17/h2-5H,6-7,13H2,1H3
InChIKeyLTHIKTDDRSAWHR-UHFFFAOYSA-N
XLogP1.93
TPSA104.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 51.93
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'}

Analyze [3-[(3-methyl-1,2-oxazol-5-yl)methoxy]-4-nitrophenyl]methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-bromo-4-[(3-methyl-1,2-oxazol-5-yl)methoxy]phenyl]methanamine
CID 63044789
[3-(2-methoxyethoxy)-4-nitrophenyl]methanamine
CID 62115319
[3-[(1-methylpyrazol-4-yl)methoxy]-4-nitrophenyl]methanamine
CID 62114627
[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-3-nitrophenyl]methanamine
CID 60880389
[3-[(2-methyltetrazol-5-yl)methoxy]-4-nitrophenyl]methanamine
CID 107041337
[3-(3-methoxypropoxy)-4-nitrophenyl]methanamine
CID 62116550
[3-[(3-methoxyphenyl)methoxy]-4-nitrophenyl]methanamine
CID 62116037
[3-(2-ethylsulfonylethoxy)-4-nitrophenyl]methanamine
CID 62116720
[3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-4-nitrophenyl]methanamine
CID 112588168
[4-nitro-3-(2-propan-2-yloxyethoxy)phenyl]methanamine
CID 62114795
2-[5-(aminomethyl)-2-nitrophenoxy]propanoic acid
CID 62114273
3-methyl-5-[[2-[(3-methyl-1,2-oxazol-5-yl)methoxy]phenoxy]methyl]-1,2-oxazole
CID 2192631

Frequently Asked Questions

What is the IUPAC name of [3-[(3-methyl-1,2-oxazol-5-yl)methoxy]-4-nitrophenyl]methanamine?
The IUPAC name of [3-[(3-methyl-1,2-oxazol-5-yl)methoxy]-4-nitrophenyl]methanamine (CID 62114456) is [3-[(3-methyl-1,2-oxazol-5-yl)methoxy]-4-nitrophenyl]methanamine.
What is the SMILES notation for [3-[(3-methyl-1,2-oxazol-5-yl)methoxy]-4-nitrophenyl]methanamine?
The canonical SMILES for [3-[(3-methyl-1,2-oxazol-5-yl)methoxy]-4-nitrophenyl]methanamine is Cc1cc(COc2cc(CN)ccc2[N+](=O)[O-])on1.
What is the InChIKey of [3-[(3-methyl-1,2-oxazol-5-yl)methoxy]-4-nitrophenyl]methanamine?
The InChIKey is LTHIKTDDRSAWHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4/c1-8-4-10(19-14-8)7-18-12-5-9(6-13)2-3-11(12)15(16)17/h2-5H,6-7,13H2,1H3.
What are the key properties of [3-[(3-methyl-1,2-oxazol-5-yl)methoxy]-4-nitrophenyl]methanamine?
[3-[(3-methyl-1,2-oxazol-5-yl)methoxy]-4-nitrophenyl]methanamine has a molecular weight of 263.25 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3-methyl-1,2-oxazol-5-yl)methoxy]-4-nitrophenyl]methanamine is sourced from PubChem (CID 62114456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).