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

C15H17NO5 — CID 115541013

IUPAC3-[(6-methylcyclohex-3-en-1-yl)methoxy]-2-nitrobenzoic acid
SMILESCC1CC=CCC1COc1cccc(C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C15H17NO5/c1-10-5-2-3-6-11(10)9-21-13-8-4-7-12(15(17)18)14(13)16(19)20/h2-4,7-8,10-11H,5-6,9H2,1H3,(H,17,18)
InChIKeyJYURUBZYWVRPII-UHFFFAOYSA-N
MW291.30 g/mol
LogP3.27
Rot. Bonds5

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

3-[(6-methylcyclohex-3-en-1-yl)methoxy]-2-nitrobenzoic acid (PubChem CID 115541013) has the molecular formula C15H17NO5 and a molecular weight of 291.30 g/mol. Its IUPAC name is 3-[(6-methylcyclohex-3-en-1-yl)methoxy]-2-nitrobenzoic acid.

Molecular Properties

Compound Name3-[(6-methylcyclohex-3-en-1-yl)methoxy]-2-nitrobenzoic acid
PubChem CID115541013
Molecular FormulaC15H17NO5
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC Name3-[(6-methylcyclohex-3-en-1-yl)methoxy]-2-nitrobenzoic acid
SMILESCC1CC=CCC1COc1cccc(C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C15H17NO5/c1-10-5-2-3-6-11(10)9-21-13-8-4-7-12(15(17)18)14(13)16(19)20/h2-4,7-8,10-11H,5-6,9H2,1H3,(H,17,18)
InChIKeyJYURUBZYWVRPII-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

1-[2-[(6-methylcyclohex-3-en-1-yl)methoxy]phenyl]ethanone
CID 43128843
5-[(6-methylcyclohex-3-en-1-yl)methoxy]-2-nitrobenzoic acid
CID 43128779
3-(2-methoxyethoxy)-2-nitrobenzoic acid
CID 69405433
2-[(6-methylcyclohex-3-en-1-yl)methoxymethyl]benzoic acid
CID 43473193
3-butan-2-yloxy-2-nitrobenzoic acid
CID 115541024
3-ethoxy-2-nitrobenzoyl chloride
CID 139644234
3-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-2-nitrobenzoic acid
CID 69297305
3-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-2-nitrobenzoic acid
CID 54523571
2-(3-methyl-2-nitrophenoxy)acetic acid
CID 43437973
3-(2-methoxyphenyl)-2-nitrobenzoic acid
CID 141393967
3-(3-ethylphenoxy)-2-nitrobenzoic acid
CID 115540994
2-methyl-4-(3-methyl-2-nitrophenoxy)but-2-enoic acid
CID 77076354

Frequently Asked Questions

What is the IUPAC name of 3-[(6-methylcyclohex-3-en-1-yl)methoxy]-2-nitrobenzoic acid?
The IUPAC name of 3-[(6-methylcyclohex-3-en-1-yl)methoxy]-2-nitrobenzoic acid (CID 115541013) is 3-[(6-methylcyclohex-3-en-1-yl)methoxy]-2-nitrobenzoic acid.
What is the SMILES notation for 3-[(6-methylcyclohex-3-en-1-yl)methoxy]-2-nitrobenzoic acid?
The canonical SMILES for 3-[(6-methylcyclohex-3-en-1-yl)methoxy]-2-nitrobenzoic acid is CC1CC=CCC1COc1cccc(C(=O)O)c1[N+](=O)[O-].
What is the InChIKey of 3-[(6-methylcyclohex-3-en-1-yl)methoxy]-2-nitrobenzoic acid?
The InChIKey is JYURUBZYWVRPII-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO5/c1-10-5-2-3-6-11(10)9-21-13-8-4-7-12(15(17)18)14(13)16(19)20/h2-4,7-8,10-11H,5-6,9H2,1H3,(H,17,18).
What are the key properties of 3-[(6-methylcyclohex-3-en-1-yl)methoxy]-2-nitrobenzoic acid?
3-[(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 3-[(6-methylcyclohex-3-en-1-yl)methoxy]-2-nitrobenzoic acid is sourced from PubChem (CID 115541013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).