4-[(1-hydroxycyclohexyl)methoxy]-3-nitrobenzoic acid

C14H17NO6 — CID 65213761

IUPAC4-[(1-hydroxycyclohexyl)methoxy]-3-nitrobenzoic acid
SMILESO=C(O)c1ccc(OCC2(O)CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H17NO6/c16-13(17)10-4-5-12(11(8-10)15(19)20)21-9-14(18)6-2-1-3-7-14/h4-5,8,18H,1-3,6-7,9H2,(H,16,17)
InChIKeyJMGAJSGBRVDCCC-UHFFFAOYSA-N
MW295.29 g/mol
LogP2.37
Rot. Bonds5

About 4-[(1-hydroxycyclohexyl)methoxy]-3-nitrobenzoic acid

4-[(1-hydroxycyclohexyl)methoxy]-3-nitrobenzoic acid (PubChem CID 65213761) has the molecular formula C14H17NO6 and a molecular weight of 295.29 g/mol. Its IUPAC name is 4-[(1-hydroxycyclohexyl)methoxy]-3-nitrobenzoic acid.

Molecular Properties

Compound Name4-[(1-hydroxycyclohexyl)methoxy]-3-nitrobenzoic acid
PubChem CID65213761
Molecular FormulaC14H17NO6
Molecular Weight295.29 g/mol
Exact Mass295.11
IUPAC Name4-[(1-hydroxycyclohexyl)methoxy]-3-nitrobenzoic acid
SMILESO=C(O)c1ccc(OCC2(O)CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H17NO6/c16-13(17)10-4-5-12(11(8-10)15(19)20)21-9-14(18)6-2-1-3-7-14/h4-5,8,18H,1-3,6-7,9H2,(H,16,17)
InChIKeyJMGAJSGBRVDCCC-UHFFFAOYSA-N
XLogP2.37
TPSA109.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 52.37
H-Bond Donors ≤ 52
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

3-chloro-4-[(1-hydroxycyclohexyl)methoxy]benzoic acid
CID 65208131
4-(2-aminoethoxy)-3-nitrobenzoic acid
CID 69332360
1-[(5-fluoro-2-nitrophenoxy)methyl]cyclohexan-1-ol
CID 65213300
4-[(1-aminocyclopentyl)methoxy]-N-methyl-3-nitrobenzamide
CID 82993102
1-[(2,5-difluoro-4-nitrophenoxy)methyl]cyclohexan-1-ol
CID 65213354
4-(3,3-dimethylbutoxy)-3-nitrobenzoic acid
CID 61481124
4-[(6-chloro-1-formyl-3,4-dihydro-2H-naphthalen-1-yl)methoxy]-3-nitrobenzoic acid
CID 118903629
1-[(2-fluoro-4-nitrophenoxy)methyl]cyclohexan-1-ol
CID 65213546
4-[3-(dimethylamino)-3-oxopropoxy]-3-nitrobenzoic acid
CID 60960799
4-[(4-fluorophenyl)methoxy]-3-nitrobenzoic acid
CID 18914208
2-[1-[(4-fluoro-2-nitrophenoxy)methyl]cyclopropyl]acetic acid
CID 65498478
4-(4-methoxy-4-oxobutoxy)-3-nitrobenzoic acid
CID 43378071

Frequently Asked Questions

What is the IUPAC name of 4-[(1-hydroxycyclohexyl)methoxy]-3-nitrobenzoic acid?
The IUPAC name of 4-[(1-hydroxycyclohexyl)methoxy]-3-nitrobenzoic acid (CID 65213761) is 4-[(1-hydroxycyclohexyl)methoxy]-3-nitrobenzoic acid.
What is the SMILES notation for 4-[(1-hydroxycyclohexyl)methoxy]-3-nitrobenzoic acid?
The canonical SMILES for 4-[(1-hydroxycyclohexyl)methoxy]-3-nitrobenzoic acid is O=C(O)c1ccc(OCC2(O)CCCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[(1-hydroxycyclohexyl)methoxy]-3-nitrobenzoic acid?
The InChIKey is JMGAJSGBRVDCCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO6/c16-13(17)10-4-5-12(11(8-10)15(19)20)21-9-14(18)6-2-1-3-7-14/h4-5,8,18H,1-3,6-7,9H2,(H,16,17).
What are the key properties of 4-[(1-hydroxycyclohexyl)methoxy]-3-nitrobenzoic acid?
4-[(1-hydroxycyclohexyl)methoxy]-3-nitrobenzoic acid has a molecular weight of 295.29 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-hydroxycyclohexyl)methoxy]-3-nitrobenzoic acid is sourced from PubChem (CID 65213761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).