ethyl 3-(7-chloro-1,3-benzodioxol-5-yl)-2,4-dinitrobutanoate

C13H13ClN2O8 — CID 21205578

IUPACethyl 3-(7-chloro-1,3-benzodioxol-5-yl)-2,4-dinitrobutanoate
SMILESCCOC(=O)C(C(C[N+](=O)[O-])c1cc(Cl)c2c(c1)OCO2)[N+](=O)[O-]
InChIInChI=1S/C13H13ClN2O8/c1-2-22-13(17)11(16(20)21)8(5-15(18)19)7-3-9(14)12-10(4-7)23-6-24-12/h3-4,8,11H,2,5-6H2,1H3
InChIKeyXNMINNHREIXURV-UHFFFAOYSA-N
MW360.71 g/mol
LogP1.64
Rot. Bonds7

About ethyl 3-(7-chloro-1,3-benzodioxol-5-yl)-2,4-dinitrobutanoate

ethyl 3-(7-chloro-1,3-benzodioxol-5-yl)-2,4-dinitrobutanoate (PubChem CID 21205578) has the molecular formula C13H13ClN2O8 and a molecular weight of 360.71 g/mol. Its IUPAC name is ethyl 3-(7-chloro-1,3-benzodioxol-5-yl)-2,4-dinitrobutanoate.

Molecular Properties

Compound Nameethyl 3-(7-chloro-1,3-benzodioxol-5-yl)-2,4-dinitrobutanoate
PubChem CID21205578
Molecular FormulaC13H13ClN2O8
Molecular Weight360.71 g/mol
Exact Mass360.04
IUPAC Nameethyl 3-(7-chloro-1,3-benzodioxol-5-yl)-2,4-dinitrobutanoate
SMILESCCOC(=O)C(C(C[N+](=O)[O-])c1cc(Cl)c2c(c1)OCO2)[N+](=O)[O-]
InChIInChI=1S/C13H13ClN2O8/c1-2-22-13(17)11(16(20)21)8(5-15(18)19)7-3-9(14)12-10(4-7)23-6-24-12/h3-4,8,11H,2,5-6H2,1H3
InChIKeyXNMINNHREIXURV-UHFFFAOYSA-N
XLogP1.64
TPSA131.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.71
LogP ≤ 51.64
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 2-[(7-chloro-1,3-benzodioxol-5-yl)-hydroxymethyl]butanoate
CID 62395424
ethyl (3S)-3-amino-3-(7-chloro-1,3-benzodioxol-5-yl)propanoate
CID 61150233
1-(7-chloro-1,3-benzodioxol-5-yl)propan-1-ol
CID 63895238
ethyl 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyacetate
CID 62215193
2-(7-chloro-1,3-benzodioxol-5-yl)-2-(propylamino)acetamide
CID 60796925
methyl 3-amino-3-(7-chloro-1,3-benzodioxol-5-yl)propanoate
CID 43143689
2-(7-chloro-1,3-benzodioxol-5-yl)-2-(diethylamino)acetic acid
CID 43803679
ethyl 2-[1-(1,3-benzodioxol-5-yl)-2-nitroethyl]-4,4-dimethyl-3-oxooctanoate
CID 10501556
(3S)-3-amino-3-(7-chloro-1,3-benzodioxol-5-yl)propanamide
CID 93257523
ethyl 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-hydroxymethyl]butanoate
CID 62395599
ethyl 3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-fluoro-3-hydroxypropanoate
CID 79366550
ethyl (3S)-3-amino-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)propanoate
CID 93294681

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(7-chloro-1,3-benzodioxol-5-yl)-2,4-dinitrobutanoate?
The IUPAC name of ethyl 3-(7-chloro-1,3-benzodioxol-5-yl)-2,4-dinitrobutanoate (CID 21205578) is ethyl 3-(7-chloro-1,3-benzodioxol-5-yl)-2,4-dinitrobutanoate.
What is the SMILES notation for ethyl 3-(7-chloro-1,3-benzodioxol-5-yl)-2,4-dinitrobutanoate?
The canonical SMILES for ethyl 3-(7-chloro-1,3-benzodioxol-5-yl)-2,4-dinitrobutanoate is CCOC(=O)C(C(C[N+](=O)[O-])c1cc(Cl)c2c(c1)OCO2)[N+](=O)[O-].
What is the InChIKey of ethyl 3-(7-chloro-1,3-benzodioxol-5-yl)-2,4-dinitrobutanoate?
The InChIKey is XNMINNHREIXURV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O8/c1-2-22-13(17)11(16(20)21)8(5-15(18)19)7-3-9(14)12-10(4-7)23-6-24-12/h3-4,8,11H,2,5-6H2,1H3.
What are the key properties of ethyl 3-(7-chloro-1,3-benzodioxol-5-yl)-2,4-dinitrobutanoate?
ethyl 3-(7-chloro-1,3-benzodioxol-5-yl)-2,4-dinitrobutanoate has a molecular weight of 360.71 g/mol, XLogP of 1.64, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(7-chloro-1,3-benzodioxol-5-yl)-2,4-dinitrobutanoate is sourced from PubChem (CID 21205578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).