(3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-(2-methoxyethylamino)-3-nitrobenzoate

C16H19N3O6 — CID 35310270

IUPAC(3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-(2-methoxyethylamino)-3-nitrobenzoate
SMILESCOCCNc1ccc(C(=O)OCc2c(C)noc2C)cc1[N+](=O)[O-]
InChIInChI=1S/C16H19N3O6/c1-10-13(11(2)25-18-10)9-24-16(20)12-4-5-14(17-6-7-23-3)15(8-12)19(21)22/h4-5,8,17H,6-7,9H2,1-3H3
InChIKeyUVRZOJTWLPXDTQ-UHFFFAOYSA-N
MW349.34 g/mol
LogP2.61
Rot. Bonds8

About (3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-(2-methoxyethylamino)-3-nitrobenzoate

(3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-(2-methoxyethylamino)-3-nitrobenzoate (PubChem CID 35310270) has the molecular formula C16H19N3O6 and a molecular weight of 349.34 g/mol. Its IUPAC name is (3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-(2-methoxyethylamino)-3-nitrobenzoate.

Molecular Properties

Compound Name(3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-(2-methoxyethylamino)-3-nitrobenzoate
PubChem CID35310270
Molecular FormulaC16H19N3O6
Molecular Weight349.34 g/mol
Exact Mass349.13
IUPAC Name(3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-(2-methoxyethylamino)-3-nitrobenzoate
SMILESCOCCNc1ccc(C(=O)OCc2c(C)noc2C)cc1[N+](=O)[O-]
InChIInChI=1S/C16H19N3O6/c1-10-13(11(2)25-18-10)9-24-16(20)12-4-5-14(17-6-7-23-3)15(8-12)19(21)22/h4-5,8,17H,6-7,9H2,1-3H3
InChIKeyUVRZOJTWLPXDTQ-UHFFFAOYSA-N
XLogP2.61
TPSA116.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.34
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-(benzylamino)-3-nitrobenzoate
CID 4884982
(3-acetyl-2,4,6-trimethylphenyl)methyl 4-(2-methoxyethylamino)-3-nitrobenzoate
CID 35310394
1-[4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propylamino]-3-nitrophenyl]ethanone
CID 133347489
4-(2-methoxyethylamino)-3-nitrobenzamide
CID 4883684
methyl 4-[2-(2-methoxyethoxy)ethylamino]-3-nitrobenzoate
CID 177149291
(2-phenyl-1,3-oxazol-4-yl)methyl 4-(2-methoxyethylamino)-3-nitrobenzoate
CID 35310470
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(2-methoxyethylamino)-3-nitrobenzoate
CID 55403913
N-ethoxy-4-(2-methoxyethylamino)-3-nitrobenzamide
CID 18169069
(4-carbamoyl-2-nitrophenyl)methyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 37327823
N-(2-carbamoylphenyl)-4-(2-methoxyethylamino)-3-nitrobenzamide
CID 9399328
4-(2-methoxyethylamino)-3-nitro-N-prop-2-ynylbenzamide
CID 18110138
N-(4-ethylphenyl)-4-(2-methoxyethylamino)-3-nitrobenzamide
CID 27826267

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-(2-methoxyethylamino)-3-nitrobenzoate?
The IUPAC name of (3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-(2-methoxyethylamino)-3-nitrobenzoate (CID 35310270) is (3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-(2-methoxyethylamino)-3-nitrobenzoate.
What is the SMILES notation for (3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-(2-methoxyethylamino)-3-nitrobenzoate?
The canonical SMILES for (3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-(2-methoxyethylamino)-3-nitrobenzoate is COCCNc1ccc(C(=O)OCc2c(C)noc2C)cc1[N+](=O)[O-].
What is the InChIKey of (3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-(2-methoxyethylamino)-3-nitrobenzoate?
The InChIKey is UVRZOJTWLPXDTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O6/c1-10-13(11(2)25-18-10)9-24-16(20)12-4-5-14(17-6-7-23-3)15(8-12)19(21)22/h4-5,8,17H,6-7,9H2,1-3H3.
What are the key properties of (3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-(2-methoxyethylamino)-3-nitrobenzoate?
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-(2-methoxyethylamino)-3-nitrobenzoate has a molecular weight of 349.34 g/mol, XLogP of 2.61, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-(2-methoxyethylamino)-3-nitrobenzoate is sourced from PubChem (CID 35310270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).