methyl 5-[(5-methyl-1,3-oxazol-2-yl)methylamino]-2-nitrobenzoate

C13H13N3O5 — CID 75515225

IUPACmethyl 5-[(5-methyl-1,3-oxazol-2-yl)methylamino]-2-nitrobenzoate
SMILESCOC(=O)c1cc(NCc2ncc(C)o2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H13N3O5/c1-8-6-15-12(21-8)7-14-9-3-4-11(16(18)19)10(5-9)13(17)20-2/h3-6,14H,7H2,1-2H3
InChIKeyWAMBSVPHSGHTGF-UHFFFAOYSA-N
MW291.26 g/mol
LogP2.29
Rot. Bonds5

About methyl 5-[(5-methyl-1,3-oxazol-2-yl)methylamino]-2-nitrobenzoate

methyl 5-[(5-methyl-1,3-oxazol-2-yl)methylamino]-2-nitrobenzoate (PubChem CID 75515225) has the molecular formula C13H13N3O5 and a molecular weight of 291.26 g/mol. Its IUPAC name is methyl 5-[(5-methyl-1,3-oxazol-2-yl)methylamino]-2-nitrobenzoate.

Molecular Properties

Compound Namemethyl 5-[(5-methyl-1,3-oxazol-2-yl)methylamino]-2-nitrobenzoate
PubChem CID75515225
Molecular FormulaC13H13N3O5
Molecular Weight291.26 g/mol
Exact Mass291.09
IUPAC Namemethyl 5-[(5-methyl-1,3-oxazol-2-yl)methylamino]-2-nitrobenzoate
SMILESCOC(=O)c1cc(NCc2ncc(C)o2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H13N3O5/c1-8-6-15-12(21-8)7-14-9-3-4-11(16(18)19)10(5-9)13(17)20-2/h3-6,14H,7H2,1-2H3
InChIKeyWAMBSVPHSGHTGF-UHFFFAOYSA-N
XLogP2.29
TPSA107.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 5-[(5-methyl-1,3-oxazol-2-yl)methylamino]-2-nitrobenzoate 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

methyl 5-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-2-nitrobenzoate
CID 133406078
methyl 5-[[4-(dimethylamino)phenyl]methylamino]-2-nitrobenzoate
CID 36575420
2,3-difluoro-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-6-nitroaniline
CID 106373830
N-methyl-4-[(5-methyl-1,3-oxazol-2-yl)methylamino]-3-nitrobenzamide
CID 103718691
2-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-3-nitropyridine-2,6-diamine
CID 114181114
4-methyl-3-[(5-methyl-1,3-oxazol-2-yl)methylamino]-5-nitrobenzoic acid
CID 106373099
methyl 5-[2-(2-fluorophenyl)ethylamino]-2-nitrobenzoate
CID 36531942
methyl 5-[(1-hydroxycyclobutyl)methylamino]-2-nitrobenzoate
CID 133329818
2-chloro-N-methyl-4-[(5-methyl-1,3-oxazol-2-yl)methylamino]benzamide
CID 71857453
methyl 2-nitro-5-(2-thiophen-2-ylethylamino)benzoate
CID 36523126
methyl 5-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methylamino]-2-nitrobenzoate
CID 134017948
methyl 5-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]-2-nitrobenzoate
CID 60505443

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(5-methyl-1,3-oxazol-2-yl)methylamino]-2-nitrobenzoate?
The IUPAC name of methyl 5-[(5-methyl-1,3-oxazol-2-yl)methylamino]-2-nitrobenzoate (CID 75515225) is methyl 5-[(5-methyl-1,3-oxazol-2-yl)methylamino]-2-nitrobenzoate.
What is the SMILES notation for methyl 5-[(5-methyl-1,3-oxazol-2-yl)methylamino]-2-nitrobenzoate?
The canonical SMILES for methyl 5-[(5-methyl-1,3-oxazol-2-yl)methylamino]-2-nitrobenzoate is COC(=O)c1cc(NCc2ncc(C)o2)ccc1[N+](=O)[O-].
What is the InChIKey of methyl 5-[(5-methyl-1,3-oxazol-2-yl)methylamino]-2-nitrobenzoate?
The InChIKey is WAMBSVPHSGHTGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O5/c1-8-6-15-12(21-8)7-14-9-3-4-11(16(18)19)10(5-9)13(17)20-2/h3-6,14H,7H2,1-2H3.
What are the key properties of methyl 5-[(5-methyl-1,3-oxazol-2-yl)methylamino]-2-nitrobenzoate?
methyl 5-[(5-methyl-1,3-oxazol-2-yl)methylamino]-2-nitrobenzoate has a molecular weight of 291.26 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(5-methyl-1,3-oxazol-2-yl)methylamino]-2-nitrobenzoate is sourced from PubChem (CID 75515225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).