5-[(6-methylcyclohex-3-en-1-yl)methoxy]-2-nitrobenzoic acid

C15H17NO5 — CID 43128779

IUPAC5-[(6-methylcyclohex-3-en-1-yl)methoxy]-2-nitrobenzoic acid
SMILESCC1CC=CCC1COc1ccc([N+](=O)[O-])c(C(=O)O)c1
InChIInChI=1S/C15H17NO5/c1-10-4-2-3-5-11(10)9-21-12-6-7-14(16(19)20)13(8-12)15(17)18/h2-3,6-8,10-11H,4-5,9H2,1H3,(H,17,18)
InChIKeyIXNKJMUXFJLHHV-UHFFFAOYSA-N
MW291.30 g/mol
LogP3.27
Rot. Bonds5

About 5-[(6-methylcyclohex-3-en-1-yl)methoxy]-2-nitrobenzoic acid

5-[(6-methylcyclohex-3-en-1-yl)methoxy]-2-nitrobenzoic acid (PubChem CID 43128779) has the molecular formula C15H17NO5 and a molecular weight of 291.30 g/mol. Its IUPAC name is 5-[(6-methylcyclohex-3-en-1-yl)methoxy]-2-nitrobenzoic acid.

Molecular Properties

Compound Name5-[(6-methylcyclohex-3-en-1-yl)methoxy]-2-nitrobenzoic acid
PubChem CID43128779
Molecular FormulaC15H17NO5
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC Name5-[(6-methylcyclohex-3-en-1-yl)methoxy]-2-nitrobenzoic acid
SMILESCC1CC=CCC1COc1ccc([N+](=O)[O-])c(C(=O)O)c1
InChIInChI=1S/C15H17NO5/c1-10-4-2-3-5-11(10)9-21-12-6-7-14(16(19)20)13(8-12)15(17)18/h2-3,6-8,10-11H,4-5,9H2,1H3,(H,17,18)
InChIKeyIXNKJMUXFJLHHV-UHFFFAOYSA-N
XLogP3.27
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3-[(6-methylcyclohex-3-en-1-yl)methoxy]-2-nitrobenzoic acid
CID 115541013
5-(4-methoxybutoxy)-2-nitrobenzoic acid
CID 102739582
5-[2-(2-methoxyethoxy)ethoxy]-2-nitrobenzoic acid
CID 104560470
5-[2-[methyl(propan-2-yl)amino]-2-oxoethoxy]-2-nitrobenzoic acid
CID 102739673
2-nitro-5-(2-oxo-2-pyrrolidin-1-ylethoxy)benzoic acid
CID 102739663
5-[2-(ethylamino)-2-oxoethoxy]-2-nitrobenzoic acid
CID 102739598
5-but-3-enoxy-2-nitrobenzoic acid
CID 29005919
6-chloro-2-[(6-methylcyclohex-3-en-1-yl)methoxy]-3-nitropyridine
CID 43330226
2-nitro-5-(2-piperidin-1-ylethoxy)benzoic acid
CID 61102111
CID 91046691
CID 91046691
5-[(4-chlorophenyl)methoxy]-2-nitrobenzoic acid
CID 65125040
2-nitro-5-(2-phenylmethoxyethoxy)benzoic acid
CID 12719183

Frequently Asked Questions

What is the IUPAC name of 5-[(6-methylcyclohex-3-en-1-yl)methoxy]-2-nitrobenzoic acid?
The IUPAC name of 5-[(6-methylcyclohex-3-en-1-yl)methoxy]-2-nitrobenzoic acid (CID 43128779) is 5-[(6-methylcyclohex-3-en-1-yl)methoxy]-2-nitrobenzoic acid.
What is the SMILES notation for 5-[(6-methylcyclohex-3-en-1-yl)methoxy]-2-nitrobenzoic acid?
The canonical SMILES for 5-[(6-methylcyclohex-3-en-1-yl)methoxy]-2-nitrobenzoic acid is CC1CC=CCC1COc1ccc([N+](=O)[O-])c(C(=O)O)c1.
What is the InChIKey of 5-[(6-methylcyclohex-3-en-1-yl)methoxy]-2-nitrobenzoic acid?
The InChIKey is IXNKJMUXFJLHHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO5/c1-10-4-2-3-5-11(10)9-21-12-6-7-14(16(19)20)13(8-12)15(17)18/h2-3,6-8,10-11H,4-5,9H2,1H3,(H,17,18).
What are the key properties of 5-[(6-methylcyclohex-3-en-1-yl)methoxy]-2-nitrobenzoic acid?
5-[(6-methylcyclohex-3-en-1-yl)methoxy]-2-nitrobenzoic acid has a molecular weight of 291.30 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-methylcyclohex-3-en-1-yl)methoxy]-2-nitrobenzoic acid is sourced from PubChem (CID 43128779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).