methyl 2-[5-(1-ethylcyclopropyl)oxy-2-nitrophenyl]acetate

C14H17NO5 — CID 177186106

IUPACmethyl 2-[5-(1-ethylcyclopropyl)oxy-2-nitrophenyl]acetate
SMILESCCC1(Oc2ccc([N+](=O)[O-])c(CC(=O)OC)c2)CC1
InChIInChI=1S/C14H17NO5/c1-3-14(6-7-14)20-11-4-5-12(15(17)18)10(8-11)9-13(16)19-2/h4-5,8H,3,6-7,9H2,1-2H3
InChIKeySBRFKDBUDJDFQF-UHFFFAOYSA-N
MW279.29 g/mol
LogP2.63
Rot. Bonds6

About methyl 2-[5-(1-ethylcyclopropyl)oxy-2-nitrophenyl]acetate

methyl 2-[5-(1-ethylcyclopropyl)oxy-2-nitrophenyl]acetate (PubChem CID 177186106) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is methyl 2-[5-(1-ethylcyclopropyl)oxy-2-nitrophenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-(1-ethylcyclopropyl)oxy-2-nitrophenyl]acetate
PubChem CID177186106
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Namemethyl 2-[5-(1-ethylcyclopropyl)oxy-2-nitrophenyl]acetate
SMILESCCC1(Oc2ccc([N+](=O)[O-])c(CC(=O)OC)c2)CC1
InChIInChI=1S/C14H17NO5/c1-3-14(6-7-14)20-11-4-5-12(15(17)18)10(8-11)9-13(16)19-2/h4-5,8H,3,6-7,9H2,1-2H3
InChIKeySBRFKDBUDJDFQF-UHFFFAOYSA-N
XLogP2.63
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

methyl 2-[5-(dimethylamino)-2-nitrophenyl]acetate
CID 134129743
bis[3-[(1-ethylcyclobutyl)methyl]-4-nitrophenyl] carbonate
CID 155123409
methyl 2-(2-nitrophenyl)acetate
CID 520464
methyl 2-[5-methoxy-2-(4-methoxy-2-nitrophenyl)phenyl]acetate
CID 164598415
methyl 2-(2-amino-3-methyl-4-nitrophenyl)acetate
CID 171030711
ethane;2-ethyl-4-methoxy-1-nitrobenzene
CID 176687552
ethyl 2-[2-nitro-5-(oxiran-2-ylmethoxy)phenyl]acetate
CID 54214570
methyl 2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-nitrophenyl]acetate
CID 19698358
methyl 2-(2-methyl-3-nitrophenyl)acetate
CID 74891097
(5-methoxy-2-nitrophenyl)methyl acetate
CID 70659279
methyl 2-(2-methoxy-5-nitro-4-pyridinyl)acetate
CID 11333606
1-(2-nitro-5-sulfanylphenyl)propan-2-one
CID 131211757

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-(1-ethylcyclopropyl)oxy-2-nitrophenyl]acetate?
The IUPAC name of methyl 2-[5-(1-ethylcyclopropyl)oxy-2-nitrophenyl]acetate (CID 177186106) is methyl 2-[5-(1-ethylcyclopropyl)oxy-2-nitrophenyl]acetate.
What is the SMILES notation for methyl 2-[5-(1-ethylcyclopropyl)oxy-2-nitrophenyl]acetate?
The canonical SMILES for methyl 2-[5-(1-ethylcyclopropyl)oxy-2-nitrophenyl]acetate is CCC1(Oc2ccc([N+](=O)[O-])c(CC(=O)OC)c2)CC1.
What is the InChIKey of methyl 2-[5-(1-ethylcyclopropyl)oxy-2-nitrophenyl]acetate?
The InChIKey is SBRFKDBUDJDFQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5/c1-3-14(6-7-14)20-11-4-5-12(15(17)18)10(8-11)9-13(16)19-2/h4-5,8H,3,6-7,9H2,1-2H3.
What are the key properties of methyl 2-[5-(1-ethylcyclopropyl)oxy-2-nitrophenyl]acetate?
methyl 2-[5-(1-ethylcyclopropyl)oxy-2-nitrophenyl]acetate has a molecular weight of 279.29 g/mol, XLogP of 2.63, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-(1-ethylcyclopropyl)oxy-2-nitrophenyl]acetate is sourced from PubChem (CID 177186106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).