3-[1-(2-bicyclo[2.2.1]heptanyloxy)ethoxy]-4-nitrobenzoate

C16H18NO6- — CID 170686238

IUPAC3-[1-(2-bicyclo[2.2.1]heptanyloxy)ethoxy]-4-nitrobenzoate
SMILESCC(Oc1cc(C(=O)[O-])ccc1[N+](=O)[O-])OC1CC2CCC1C2
InChIInChI=1S/C16H19NO6/c1-9(22-14-7-10-2-3-11(14)6-10)23-15-8-12(16(18)19)4-5-13(15)17(20)21/h4-5,8-11,14H,2-3,6-7H2,1H3,(H,18,19)/p-1
InChIKeyDTUIFOSQECYXNJ-UHFFFAOYSA-M
MW320.32 g/mol
LogP1.89
Rot. Bonds6

About 3-[1-(2-bicyclo[2.2.1]heptanyloxy)ethoxy]-4-nitrobenzoate

3-[1-(2-bicyclo[2.2.1]heptanyloxy)ethoxy]-4-nitrobenzoate (PubChem CID 170686238) has the molecular formula C16H18NO6- and a molecular weight of 320.32 g/mol. Its IUPAC name is 3-[1-(2-bicyclo[2.2.1]heptanyloxy)ethoxy]-4-nitrobenzoate.

Molecular Properties

Compound Name3-[1-(2-bicyclo[2.2.1]heptanyloxy)ethoxy]-4-nitrobenzoate
PubChem CID170686238
Molecular FormulaC16H18NO6-
Molecular Weight320.32 g/mol
Exact Mass320.11
IUPAC Name3-[1-(2-bicyclo[2.2.1]heptanyloxy)ethoxy]-4-nitrobenzoate
SMILESCC(Oc1cc(C(=O)[O-])ccc1[N+](=O)[O-])OC1CC2CCC1C2
InChIInChI=1S/C16H19NO6/c1-9(22-14-7-10-2-3-11(14)6-10)23-15-8-12(16(18)19)4-5-13(15)17(20)21/h4-5,8-11,14H,2-3,6-7H2,1H3,(H,18,19)/p-1
InChIKeyDTUIFOSQECYXNJ-UHFFFAOYSA-M
XLogP1.89
TPSA101.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.32
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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

3-[1-(2-adamantyloxy)-2-methylpropoxy]-4-nitrobenzoate
CID 170686660
4-nitro-3-[(8-propan-2-yl-8-tricyclo[5.2.1.02,6]decanyl)oxy]benzoate
CID 170686481
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-methoxy-3-nitrobenzamide
CID 129376617
3-[1-(2-bicyclo[2.2.1]heptanyloxy)propoxy]-4-(trifluoromethyl)benzoic acid
CID 170686478
3-(1-cyclohexylcyclopentyl)oxy-4-nitrobenzoate
CID 170686650
(4-methylpiperazin-1-yl)-(4-nitro-3-propan-2-yloxyphenyl)methanone
CID 118286407
2-bicyclo[2.2.1]heptanyl nitrate
CID 12594107
3-[(2R)-butan-2-yl]oxy-4-nitrobenzoic acid
CID 94357881
3-[(2-butan-2-yl-2-bicyclo[2.2.1]heptanyl)oxy]-4-nitrobenzoic acid
CID 170686283
1-(3-methoxy-4-nitrophenyl)-2-methylpropan-1-one
CID 83969059
3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxybenzoyl chloride
CID 10016547
[4-(1-aminoethyl)piperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone
CID 119518681

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-bicyclo[2.2.1]heptanyloxy)ethoxy]-4-nitrobenzoate?
The IUPAC name of 3-[1-(2-bicyclo[2.2.1]heptanyloxy)ethoxy]-4-nitrobenzoate (CID 170686238) is 3-[1-(2-bicyclo[2.2.1]heptanyloxy)ethoxy]-4-nitrobenzoate.
What is the SMILES notation for 3-[1-(2-bicyclo[2.2.1]heptanyloxy)ethoxy]-4-nitrobenzoate?
The canonical SMILES for 3-[1-(2-bicyclo[2.2.1]heptanyloxy)ethoxy]-4-nitrobenzoate is CC(Oc1cc(C(=O)[O-])ccc1[N+](=O)[O-])OC1CC2CCC1C2.
What is the InChIKey of 3-[1-(2-bicyclo[2.2.1]heptanyloxy)ethoxy]-4-nitrobenzoate?
The InChIKey is DTUIFOSQECYXNJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H19NO6/c1-9(22-14-7-10-2-3-11(14)6-10)23-15-8-12(16(18)19)4-5-13(15)17(20)21/h4-5,8-11,14H,2-3,6-7H2,1H3,(H,18,19)/p-1.
What are the key properties of 3-[1-(2-bicyclo[2.2.1]heptanyloxy)ethoxy]-4-nitrobenzoate?
3-[1-(2-bicyclo[2.2.1]heptanyloxy)ethoxy]-4-nitrobenzoate has a molecular weight of 320.32 g/mol, XLogP of 1.89, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-bicyclo[2.2.1]heptanyloxy)ethoxy]-4-nitrobenzoate is sourced from PubChem (CID 170686238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).