ethyl 1-[2-(2-nitrophenyl)ethyl]tetrazole-5-carboxylate

C12H13N5O4 — CID 79309794

IUPACethyl 1-[2-(2-nitrophenyl)ethyl]tetrazole-5-carboxylate
SMILESCCOC(=O)c1nnnn1CCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H13N5O4/c1-2-21-12(18)11-13-14-15-16(11)8-7-9-5-3-4-6-10(9)17(19)20/h3-6H,2,7-8H2,1H3
InChIKeyRHCCJMXMTYSBSO-UHFFFAOYSA-N
MW291.27 g/mol
LogP1.00
Rot. Bonds6

About ethyl 1-[2-(2-nitrophenyl)ethyl]tetrazole-5-carboxylate

ethyl 1-[2-(2-nitrophenyl)ethyl]tetrazole-5-carboxylate (PubChem CID 79309794) has the molecular formula C12H13N5O4 and a molecular weight of 291.27 g/mol. Its IUPAC name is ethyl 1-[2-(2-nitrophenyl)ethyl]tetrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(2-nitrophenyl)ethyl]tetrazole-5-carboxylate
PubChem CID79309794
Molecular FormulaC12H13N5O4
Molecular Weight291.27 g/mol
Exact Mass291.10
IUPAC Nameethyl 1-[2-(2-nitrophenyl)ethyl]tetrazole-5-carboxylate
SMILESCCOC(=O)c1nnnn1CCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H13N5O4/c1-2-21-12(18)11-13-14-15-16(11)8-7-9-5-3-4-6-10(9)17(19)20/h3-6H,2,7-8H2,1H3
InChIKeyRHCCJMXMTYSBSO-UHFFFAOYSA-N
XLogP1.00
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

ethyl 1-(3-phenylpropyl)tetrazole-5-carboxylate
CID 79318081
ethyl 1-(2-pyridin-4-ylethyl)tetrazole-5-carboxylate
CID 79317617
1-[(2-nitrophenyl)methyl]tetrazole-5-carboxylic acid
CID 23354624
ethyl 1-[2-(4-methoxyphenyl)ethyl]tetrazole-5-carboxylate
CID 79318396
ethyl 1-(3-methylbutyl)tetrazole-5-carboxylate
CID 79318083
ethyl 1-(3-hydroxy-3-methylbutyl)tetrazole-5-carboxylate
CID 79355947
ethyl 1-(3-ethylsulfonylpropyl)tetrazole-5-carboxylate
CID 79318403
ethyl N-[2-(2-nitrophenyl)ethylamino]carbamate
CID 70036297
3,5-diethyl-1-[2-(2-nitrophenyl)ethyl]pyrazole
CID 82700258
ethyl 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]tetrazole-5-carboxylate
CID 79309313
ethyl 5-(2-nitrophenyl)-1,3,4-thiadiazole-2-carboxylate
CID 66942453
1-[1-[2-(2-nitrophenyl)ethyl]pyrrol-2-yl]ethanone
CID 79106811

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(2-nitrophenyl)ethyl]tetrazole-5-carboxylate?
The IUPAC name of ethyl 1-[2-(2-nitrophenyl)ethyl]tetrazole-5-carboxylate (CID 79309794) is ethyl 1-[2-(2-nitrophenyl)ethyl]tetrazole-5-carboxylate.
What is the SMILES notation for ethyl 1-[2-(2-nitrophenyl)ethyl]tetrazole-5-carboxylate?
The canonical SMILES for ethyl 1-[2-(2-nitrophenyl)ethyl]tetrazole-5-carboxylate is CCOC(=O)c1nnnn1CCc1ccccc1[N+](=O)[O-].
What is the InChIKey of ethyl 1-[2-(2-nitrophenyl)ethyl]tetrazole-5-carboxylate?
The InChIKey is RHCCJMXMTYSBSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O4/c1-2-21-12(18)11-13-14-15-16(11)8-7-9-5-3-4-6-10(9)17(19)20/h3-6H,2,7-8H2,1H3.
What are the key properties of ethyl 1-[2-(2-nitrophenyl)ethyl]tetrazole-5-carboxylate?
ethyl 1-[2-(2-nitrophenyl)ethyl]tetrazole-5-carboxylate has a molecular weight of 291.27 g/mol, XLogP of 1.00, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(2-nitrophenyl)ethyl]tetrazole-5-carboxylate is sourced from PubChem (CID 79309794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).