ethyl 2-[4-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)-2-nitrophenoxy]acetate

C17H18ClN3O5 — CID 151617489

IUPACethyl 2-[4-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)-2-nitrophenoxy]acetate
SMILESCCOC(=O)COc1ccc(-n2nc3c(c2Cl)CCCC3)cc1[N+](=O)[O-]
InChIInChI=1S/C17H18ClN3O5/c1-2-25-16(22)10-26-15-8-7-11(9-14(15)21(23)24)20-17(18)12-5-3-4-6-13(12)19-20/h7-9H,2-6,10H2,1H3
InChIKeyQNVAKQIIQNERBY-UHFFFAOYSA-N
MW379.80 g/mol
LogP3.25
Rot. Bonds6

About ethyl 2-[4-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)-2-nitrophenoxy]acetate

ethyl 2-[4-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)-2-nitrophenoxy]acetate (PubChem CID 151617489) has the molecular formula C17H18ClN3O5 and a molecular weight of 379.80 g/mol. Its IUPAC name is ethyl 2-[4-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)-2-nitrophenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)-2-nitrophenoxy]acetate
PubChem CID151617489
Molecular FormulaC17H18ClN3O5
Molecular Weight379.80 g/mol
Exact Mass379.09
IUPAC Nameethyl 2-[4-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)-2-nitrophenoxy]acetate
SMILESCCOC(=O)COc1ccc(-n2nc3c(c2Cl)CCCC3)cc1[N+](=O)[O-]
InChIInChI=1S/C17H18ClN3O5/c1-2-25-16(22)10-26-15-8-7-11(9-14(15)21(23)24)20-17(18)12-5-3-4-6-13(12)19-20/h7-9H,2-6,10H2,1H3
InChIKeyQNVAKQIIQNERBY-UHFFFAOYSA-N
XLogP3.25
TPSA96.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.80
LogP ≤ 53.25
H-Bond Donors ≤ 50
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

ethyl 2-(2-chloro-3-nitrophenoxy)acetate
CID 91997015
ethyl 2-[4-(3-chloro-1,2-diethyl-5-oxopyrazolidin-4-yl)-2-nitrophenoxy]acetate
CID 144704695
ethyl 2-[2-(2-ethoxy-2-oxoethoxy)-5-(hydroxymethyl)-4-nitrophenoxy]acetate
CID 23523591
ethyl 2-[2-(2-ethoxy-2-oxoethoxy)-4-nitrophenoxy]acetate
CID 12678067
ethyl 2-[5-(bromomethyl)-2-(2-ethoxy-2-oxoethoxy)-4-nitrophenoxy]acetate
CID 23523593
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CID 66020951
ethyl 2-(4-chloro-2-methylphenoxy)acetate
CID 17603
ethyl 2-[4-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-nitrophenoxy]acetate
CID 66616284
ethyl 2-(2-fluoro-4-nitrophenoxy)acetate
CID 43259205
2-[4-(aminomethyl)-2-nitrophenoxy]-N,N-diethylacetamide
CID 43137713
1-[3-nitro-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]propan-1-one
CID 93212182
ethyl 2-[2-(hydroxymethyl)-4-nitrophenoxy]acetate
CID 43472951

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)-2-nitrophenoxy]acetate?
The IUPAC name of ethyl 2-[4-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)-2-nitrophenoxy]acetate (CID 151617489) is ethyl 2-[4-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)-2-nitrophenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)-2-nitrophenoxy]acetate?
The canonical SMILES for ethyl 2-[4-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)-2-nitrophenoxy]acetate is CCOC(=O)COc1ccc(-n2nc3c(c2Cl)CCCC3)cc1[N+](=O)[O-].
What is the InChIKey of ethyl 2-[4-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)-2-nitrophenoxy]acetate?
The InChIKey is QNVAKQIIQNERBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O5/c1-2-25-16(22)10-26-15-8-7-11(9-14(15)21(23)24)20-17(18)12-5-3-4-6-13(12)19-20/h7-9H,2-6,10H2,1H3.
What are the key properties of ethyl 2-[4-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)-2-nitrophenoxy]acetate?
ethyl 2-[4-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)-2-nitrophenoxy]acetate has a molecular weight of 379.80 g/mol, XLogP of 3.25, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)-2-nitrophenoxy]acetate is sourced from PubChem (CID 151617489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).