3-[(2-butan-2-yl-2-bicyclo[2.2.1]heptanyl)oxy]-4-nitrobenzoic acid

C18H23NO5 — CID 170686283

IUPAC3-[(2-butan-2-yl-2-bicyclo[2.2.1]heptanyl)oxy]-4-nitrobenzoic acid
SMILESCCC(C)C1(Oc2cc(C(=O)O)ccc2[N+](=O)[O-])CC2CCC1C2
InChIInChI=1S/C18H23NO5/c1-3-11(2)18(10-12-4-6-14(18)8-12)24-16-9-13(17(20)21)5-7-15(16)19(22)23/h5,7,9,11-12,14H,3-4,6,8,10H2,1-2H3,(H,20,21)
InChIKeyCGSCZKHSASSDTA-UHFFFAOYSA-N
MW333.38 g/mol
LogP4.28
Rot. Bonds6

About 3-[(2-butan-2-yl-2-bicyclo[2.2.1]heptanyl)oxy]-4-nitrobenzoic acid

3-[(2-butan-2-yl-2-bicyclo[2.2.1]heptanyl)oxy]-4-nitrobenzoic acid (PubChem CID 170686283) has the molecular formula C18H23NO5 and a molecular weight of 333.38 g/mol. Its IUPAC name is 3-[(2-butan-2-yl-2-bicyclo[2.2.1]heptanyl)oxy]-4-nitrobenzoic acid.

Molecular Properties

Compound Name3-[(2-butan-2-yl-2-bicyclo[2.2.1]heptanyl)oxy]-4-nitrobenzoic acid
PubChem CID170686283
Molecular FormulaC18H23NO5
Molecular Weight333.38 g/mol
Exact Mass333.16
IUPAC Name3-[(2-butan-2-yl-2-bicyclo[2.2.1]heptanyl)oxy]-4-nitrobenzoic acid
SMILESCCC(C)C1(Oc2cc(C(=O)O)ccc2[N+](=O)[O-])CC2CCC1C2
InChIInChI=1S/C18H23NO5/c1-3-11(2)18(10-12-4-6-14(18)8-12)24-16-9-13(17(20)21)5-7-15(16)19(22)23/h5,7,9,11-12,14H,3-4,6,8,10H2,1-2H3,(H,20,21)
InChIKeyCGSCZKHSASSDTA-UHFFFAOYSA-N
XLogP4.28
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3-[(2R)-butan-2-yl]oxy-4-nitrobenzoic acid
CID 94357881
3-(4-ethylcyclohexyl)oxy-4-nitrobenzoic acid
CID 64747303
4-nitro-3-[(8-propan-2-yl-8-tricyclo[5.2.1.02,6]decanyl)oxy]benzoate
CID 170686481
3-(3-amino-2-methyl-3-oxopropoxy)-4-nitrobenzoic acid
CID 55041397
3-(1-ethenylcyclopentyl)oxy-4-nitrobenzoic acid
CID 170686465
3-(butan-2-ylamino)-4-nitrobenzoic acid
CID 82783806
3-[1-(2-bicyclo[2.2.1]heptanyloxy)ethoxy]-4-nitrobenzoate
CID 170686238
3-(3-methylbut-2-enoxy)-4-nitrobenzoic acid
CID 113219180
4-(1-amino-1-oxobutan-2-yl)oxy-3-nitrobenzoic acid
CID 62899104
3-[(4-methylphenyl)methoxy]-4-nitrobenzoic acid
CID 45446282
4-[1-(dimethylamino)-1-oxopropan-2-yl]oxy-3-nitrobenzoic acid
CID 43216805
3-(1-cyclohexylcyclopentyl)oxy-4-nitrobenzoate
CID 170686650

Frequently Asked Questions

What is the IUPAC name of 3-[(2-butan-2-yl-2-bicyclo[2.2.1]heptanyl)oxy]-4-nitrobenzoic acid?
The IUPAC name of 3-[(2-butan-2-yl-2-bicyclo[2.2.1]heptanyl)oxy]-4-nitrobenzoic acid (CID 170686283) is 3-[(2-butan-2-yl-2-bicyclo[2.2.1]heptanyl)oxy]-4-nitrobenzoic acid.
What is the SMILES notation for 3-[(2-butan-2-yl-2-bicyclo[2.2.1]heptanyl)oxy]-4-nitrobenzoic acid?
The canonical SMILES for 3-[(2-butan-2-yl-2-bicyclo[2.2.1]heptanyl)oxy]-4-nitrobenzoic acid is CCC(C)C1(Oc2cc(C(=O)O)ccc2[N+](=O)[O-])CC2CCC1C2.
What is the InChIKey of 3-[(2-butan-2-yl-2-bicyclo[2.2.1]heptanyl)oxy]-4-nitrobenzoic acid?
The InChIKey is CGSCZKHSASSDTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO5/c1-3-11(2)18(10-12-4-6-14(18)8-12)24-16-9-13(17(20)21)5-7-15(16)19(22)23/h5,7,9,11-12,14H,3-4,6,8,10H2,1-2H3,(H,20,21).
What are the key properties of 3-[(2-butan-2-yl-2-bicyclo[2.2.1]heptanyl)oxy]-4-nitrobenzoic acid?
3-[(2-butan-2-yl-2-bicyclo[2.2.1]heptanyl)oxy]-4-nitrobenzoic acid has a molecular weight of 333.38 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-butan-2-yl-2-bicyclo[2.2.1]heptanyl)oxy]-4-nitrobenzoic acid is sourced from PubChem (CID 170686283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).