[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(2-methoxyethylamino)-3-nitrobenzoate

C19H17N5O8 — CID 55403913

IUPAC[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(2-methoxyethylamino)-3-nitrobenzoate
SMILESCOCCNc1ccc(C(=O)OCc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H17N5O8/c1-30-9-8-20-15-7-4-13(10-16(15)24(28)29)19(25)31-11-17-21-22-18(32-17)12-2-5-14(6-3-12)23(26)27/h2-7,10,20H,8-9,11H2,1H3
InChIKeyRKQNMMJYUJBAPU-UHFFFAOYSA-N
MW443.37 g/mol
LogP2.97
Rot. Bonds10

About [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(2-methoxyethylamino)-3-nitrobenzoate

[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(2-methoxyethylamino)-3-nitrobenzoate (PubChem CID 55403913) has the molecular formula C19H17N5O8 and a molecular weight of 443.37 g/mol. Its IUPAC name is [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(2-methoxyethylamino)-3-nitrobenzoate.

Molecular Properties

Compound Name[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(2-methoxyethylamino)-3-nitrobenzoate
PubChem CID55403913
Molecular FormulaC19H17N5O8
Molecular Weight443.37 g/mol
Exact Mass443.11
IUPAC Name[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(2-methoxyethylamino)-3-nitrobenzoate
SMILESCOCCNc1ccc(C(=O)OCc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H17N5O8/c1-30-9-8-20-15-7-4-13(10-16(15)24(28)29)19(25)31-11-17-21-22-18(32-17)12-2-5-14(6-3-12)23(26)27/h2-7,10,20H,8-9,11H2,1H3
InChIKeyRKQNMMJYUJBAPU-UHFFFAOYSA-N
XLogP2.97
TPSA172.76 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.37
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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

(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 naphthalene-2-carboxylate
CID 7980561
4-(2-methoxyethylamino)-3-nitrobenzamide
CID 4883684
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-(2-methoxyethylamino)-3-nitrobenzoate
CID 35310270
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(difluoromethoxy)-3-methoxybenzoate
CID 4785380
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-formylbenzoate
CID 7669153
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-(diethylsulfamoyl)-4-methoxybenzoate
CID 55309780
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-propan-2-yloxybenzoate
CID 7193284
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(ethylsulfamoyl)benzoate
CID 55475359
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoate
CID 55442211
methyl 4-[2-(2-methoxyethoxy)ethylamino]-3-nitrobenzoate
CID 177149291
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-ethoxy-3-nitrobenzoate
CID 9372975

Frequently Asked Questions

What is the IUPAC name of [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(2-methoxyethylamino)-3-nitrobenzoate?
The IUPAC name of [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(2-methoxyethylamino)-3-nitrobenzoate (CID 55403913) is [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(2-methoxyethylamino)-3-nitrobenzoate.
What is the SMILES notation for [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(2-methoxyethylamino)-3-nitrobenzoate?
The canonical SMILES for [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(2-methoxyethylamino)-3-nitrobenzoate is COCCNc1ccc(C(=O)OCc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)cc1[N+](=O)[O-].
What is the InChIKey of [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(2-methoxyethylamino)-3-nitrobenzoate?
The InChIKey is RKQNMMJYUJBAPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O8/c1-30-9-8-20-15-7-4-13(10-16(15)24(28)29)19(25)31-11-17-21-22-18(32-17)12-2-5-14(6-3-12)23(26)27/h2-7,10,20H,8-9,11H2,1H3.
What are the key properties of [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(2-methoxyethylamino)-3-nitrobenzoate?
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(2-methoxyethylamino)-3-nitrobenzoate has a molecular weight of 443.37 g/mol, XLogP of 2.97, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(2-methoxyethylamino)-3-nitrobenzoate is sourced from PubChem (CID 55403913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).