methyl 3-nitro-4-[(1S,2S)-2-prop-2-enoxycyclopentyl]oxybenzoate

C16H19NO6 — CID 126650502

IUPACmethyl 3-nitro-4-[(1S,2S)-2-prop-2-enoxycyclopentyl]oxybenzoate
SMILESC=CCO[C@H]1CCC[C@@H]1Oc1ccc(C(=O)OC)cc1[N+](=O)[O-]
InChIInChI=1S/C16H19NO6/c1-3-9-22-14-5-4-6-15(14)23-13-8-7-11(16(18)21-2)10-12(13)17(19)20/h3,7-8,10,14-15H,1,4-6,9H2,2H3/t14-,15-/m0/s1
InChIKeyGEQZNQKUKMLASH-GJZGRUSLSA-N
MW321.33 g/mol
LogP2.88
Rot. Bonds7

About methyl 3-nitro-4-[(1S,2S)-2-prop-2-enoxycyclopentyl]oxybenzoate

methyl 3-nitro-4-[(1S,2S)-2-prop-2-enoxycyclopentyl]oxybenzoate (PubChem CID 126650502) has the molecular formula C16H19NO6 and a molecular weight of 321.33 g/mol. Its IUPAC name is methyl 3-nitro-4-[(1S,2S)-2-prop-2-enoxycyclopentyl]oxybenzoate.

Molecular Properties

Compound Namemethyl 3-nitro-4-[(1S,2S)-2-prop-2-enoxycyclopentyl]oxybenzoate
PubChem CID126650502
Molecular FormulaC16H19NO6
Molecular Weight321.33 g/mol
Exact Mass321.12
IUPAC Namemethyl 3-nitro-4-[(1S,2S)-2-prop-2-enoxycyclopentyl]oxybenzoate
SMILESC=CCO[C@H]1CCC[C@@H]1Oc1ccc(C(=O)OC)cc1[N+](=O)[O-]
InChIInChI=1S/C16H19NO6/c1-3-9-22-14-5-4-6-15(14)23-13-8-7-11(16(18)21-2)10-12(13)17(19)20/h3,7-8,10,14-15H,1,4-6,9H2,2H3/t14-,15-/m0/s1
InChIKeyGEQZNQKUKMLASH-GJZGRUSLSA-N
XLogP2.88
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

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4-[2-(aminomethyl)cyclopentyl]oxy-N-methyl-3-nitrobenzamide
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methyl 3-nitro-4-(trimethylsilylmethoxy)benzoate
CID 56529289
methyl 4-nitro-3-(oxan-4-yloxy)benzoate
CID 23204736
methyl 4-(cyclohexylmethyl)-3-nitrobenzoate
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methyl 3-[(2-methoxycyclopentyl)methylamino]-4-nitrobenzoate
CID 135122899
methanol;methyl 4-[(2S,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-nitrobenzoate
CID 158777690
methyl 3-nitro-4-prop-2-ynoxybenzoate
CID 121222954
2-(4-methoxy-2-nitrophenoxy)cyclopentan-1-ol
CID 60879534
2-[4-(methylaminomethyl)-2-nitrophenoxy]cyclopentan-1-ol
CID 60881807
methyl 3-nitro-4-pentanoyloxybenzoate
CID 91299527

Frequently Asked Questions

What is the IUPAC name of methyl 3-nitro-4-[(1S,2S)-2-prop-2-enoxycyclopentyl]oxybenzoate?
The IUPAC name of methyl 3-nitro-4-[(1S,2S)-2-prop-2-enoxycyclopentyl]oxybenzoate (CID 126650502) is methyl 3-nitro-4-[(1S,2S)-2-prop-2-enoxycyclopentyl]oxybenzoate.
What is the SMILES notation for methyl 3-nitro-4-[(1S,2S)-2-prop-2-enoxycyclopentyl]oxybenzoate?
The canonical SMILES for methyl 3-nitro-4-[(1S,2S)-2-prop-2-enoxycyclopentyl]oxybenzoate is C=CCO[C@H]1CCC[C@@H]1Oc1ccc(C(=O)OC)cc1[N+](=O)[O-].
What is the InChIKey of methyl 3-nitro-4-[(1S,2S)-2-prop-2-enoxycyclopentyl]oxybenzoate?
The InChIKey is GEQZNQKUKMLASH-GJZGRUSLSA-N. The full InChI is InChI=1S/C16H19NO6/c1-3-9-22-14-5-4-6-15(14)23-13-8-7-11(16(18)21-2)10-12(13)17(19)20/h3,7-8,10,14-15H,1,4-6,9H2,2H3/t14-,15-/m0/s1.
What are the key properties of methyl 3-nitro-4-[(1S,2S)-2-prop-2-enoxycyclopentyl]oxybenzoate?
methyl 3-nitro-4-[(1S,2S)-2-prop-2-enoxycyclopentyl]oxybenzoate has a molecular weight of 321.33 g/mol, XLogP of 2.88, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-nitro-4-[(1S,2S)-2-prop-2-enoxycyclopentyl]oxybenzoate is sourced from PubChem (CID 126650502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).