methyl 5-(aminomethyl)-3-(4-nitrophenyl)-4H-1,2-oxazole-5-carboxylate

C12H13N3O5 — CID 82371696

IUPACmethyl 5-(aminomethyl)-3-(4-nitrophenyl)-4H-1,2-oxazole-5-carboxylate
SMILESCOC(=O)C1(CN)CC(c2ccc([N+](=O)[O-])cc2)=NO1
InChIInChI=1S/C12H13N3O5/c1-19-11(16)12(7-13)6-10(14-20-12)8-2-4-9(5-3-8)15(17)18/h2-5H,6-7,13H2,1H3
InChIKeyLOEPZOLUONUNCM-UHFFFAOYSA-N
MW279.25 g/mol
LogP0.59
Rot. Bonds4

About methyl 5-(aminomethyl)-3-(4-nitrophenyl)-4H-1,2-oxazole-5-carboxylate

methyl 5-(aminomethyl)-3-(4-nitrophenyl)-4H-1,2-oxazole-5-carboxylate (PubChem CID 82371696) has the molecular formula C12H13N3O5 and a molecular weight of 279.25 g/mol. Its IUPAC name is methyl 5-(aminomethyl)-3-(4-nitrophenyl)-4H-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 5-(aminomethyl)-3-(4-nitrophenyl)-4H-1,2-oxazole-5-carboxylate
PubChem CID82371696
Molecular FormulaC12H13N3O5
Molecular Weight279.25 g/mol
Exact Mass279.09
IUPAC Namemethyl 5-(aminomethyl)-3-(4-nitrophenyl)-4H-1,2-oxazole-5-carboxylate
SMILESCOC(=O)C1(CN)CC(c2ccc([N+](=O)[O-])cc2)=NO1
InChIInChI=1S/C12H13N3O5/c1-19-11(16)12(7-13)6-10(14-20-12)8-2-4-9(5-3-8)15(17)18/h2-5H,6-7,13H2,1H3
InChIKeyLOEPZOLUONUNCM-UHFFFAOYSA-N
XLogP0.59
TPSA117.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.25
LogP ≤ 50.59
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'}

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Related Compounds

methyl 5-(aminomethyl)-3-(2-methoxyphenyl)-4H-1,2-oxazole-5-carboxylate
CID 82371731
2-[(5R)-3-(4-bromophenyl)-5-[(2-methoxy-5-nitrophenyl)carbamoyl]-4H-1,2-oxazol-5-yl]acetic acid
CID 26885735
methyl 5-(aminomethyl)-3-(5-chloro-2-methylphenyl)-4H-1,2-oxazole-5-carboxylate
CID 82371789
methyl (2S,3S)-3-methyl-5-(4-nitrophenyl)-2-phenyl-2,4-dihydropyrrole-3-carboxylate
CID 102257815
methyl 2-methoxy-5-(4-nitrophenyl)benzoate
CID 69207939
2-[5-(tert-butylcarbamoyl)-3-(4-methoxyphenyl)-4H-1,2-oxazol-5-yl]acetic acid
CID 4974682
(4S,5R)-4,5-dideuterio-3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazole
CID 101036321
[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 4-nitrobenzoate
CID 139248789
(5S)-3-(4-methoxyphenyl)-5-[(4-nitrophenoxy)methyl]-4,5-dihydro-1,2-oxazole
CID 6931937
methyl 2-(bromomethyl)-4-(4-nitrophenyl)benzoate
CID 67305902
ethyl N-[4-(4-nitrophenyl)phenyl]carbamate
CID 139700668
(5R)-3-(4-nitrophenyl)-7-phenyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-6,8-dione
CID 7480736

Frequently Asked Questions

What is the IUPAC name of methyl 5-(aminomethyl)-3-(4-nitrophenyl)-4H-1,2-oxazole-5-carboxylate?
The IUPAC name of methyl 5-(aminomethyl)-3-(4-nitrophenyl)-4H-1,2-oxazole-5-carboxylate (CID 82371696) is methyl 5-(aminomethyl)-3-(4-nitrophenyl)-4H-1,2-oxazole-5-carboxylate.
What is the SMILES notation for methyl 5-(aminomethyl)-3-(4-nitrophenyl)-4H-1,2-oxazole-5-carboxylate?
The canonical SMILES for methyl 5-(aminomethyl)-3-(4-nitrophenyl)-4H-1,2-oxazole-5-carboxylate is COC(=O)C1(CN)CC(c2ccc([N+](=O)[O-])cc2)=NO1.
What is the InChIKey of methyl 5-(aminomethyl)-3-(4-nitrophenyl)-4H-1,2-oxazole-5-carboxylate?
The InChIKey is LOEPZOLUONUNCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O5/c1-19-11(16)12(7-13)6-10(14-20-12)8-2-4-9(5-3-8)15(17)18/h2-5H,6-7,13H2,1H3.
What are the key properties of methyl 5-(aminomethyl)-3-(4-nitrophenyl)-4H-1,2-oxazole-5-carboxylate?
methyl 5-(aminomethyl)-3-(4-nitrophenyl)-4H-1,2-oxazole-5-carboxylate has a molecular weight of 279.25 g/mol, XLogP of 0.59, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(aminomethyl)-3-(4-nitrophenyl)-4H-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 82371696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).