4-[(2-methyl-3-nitrophenyl)methyl]oxane-4-carboxylic acid

C14H17NO5 — CID 62905588

IUPAC4-[(2-methyl-3-nitrophenyl)methyl]oxane-4-carboxylic acid
SMILESCc1c(CC2(C(=O)O)CCOCC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H17NO5/c1-10-11(3-2-4-12(10)15(18)19)9-14(13(16)17)5-7-20-8-6-14/h2-4H,5-9H2,1H3,(H,16,17)
InChIKeyFHLAERLNKUANTF-UHFFFAOYSA-N
MW279.29 g/mol
LogP2.33
Rot. Bonds4

About 4-[(2-methyl-3-nitrophenyl)methyl]oxane-4-carboxylic acid

4-[(2-methyl-3-nitrophenyl)methyl]oxane-4-carboxylic acid (PubChem CID 62905588) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is 4-[(2-methyl-3-nitrophenyl)methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[(2-methyl-3-nitrophenyl)methyl]oxane-4-carboxylic acid
PubChem CID62905588
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Name4-[(2-methyl-3-nitrophenyl)methyl]oxane-4-carboxylic acid
SMILESCc1c(CC2(C(=O)O)CCOCC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H17NO5/c1-10-11(3-2-4-12(10)15(18)19)9-14(13(16)17)5-7-20-8-6-14/h2-4H,5-9H2,1H3,(H,16,17)
InChIKeyFHLAERLNKUANTF-UHFFFAOYSA-N
XLogP2.33
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 52.33
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-[(2-methyl-3-nitrophenyl)methyl]oxolane-3-carboxylic acid
CID 62740800
3-acetyl-3-[(2-methyl-3-nitrophenyl)methyl]oxolan-2-one
CID 103343631
1-[(2-fluoro-3-nitrophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid
CID 107353715
1-[(2-methyl-3-nitrophenyl)methylcarbamoyl]cyclobutane-1-carboxylic acid
CID 103113094
3-[(2-chloro-6-nitrophenyl)methyl]oxolane-3-carboxylic acid
CID 63746505
2-[methyl-[(2-methyl-3-nitrophenyl)methyl]amino]-1-morpholin-4-ylethanone
CID 60501292
3-[(4-bromo-2-nitrophenyl)methyl]oxolane-3-carboxylic acid
CID 114382157
1-[2-(2-nitrophenyl)ethyl]cyclopropane-1-carboxylic acid
CID 66025957
N-methyl-1-(2-methyl-3-nitrophenyl)methanamine
CID 43508926
1-[[(2-methyl-3-nitrobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 81369460
[1-[(2-methyl-3-nitrophenyl)methylamino]cyclopentyl]methanol
CID 62517939
methyl 2-(2-methyl-3-nitrophenyl)acetate
CID 74891097

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methyl-3-nitrophenyl)methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[(2-methyl-3-nitrophenyl)methyl]oxane-4-carboxylic acid (CID 62905588) is 4-[(2-methyl-3-nitrophenyl)methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[(2-methyl-3-nitrophenyl)methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[(2-methyl-3-nitrophenyl)methyl]oxane-4-carboxylic acid is Cc1c(CC2(C(=O)O)CCOCC2)cccc1[N+](=O)[O-].
What is the InChIKey of 4-[(2-methyl-3-nitrophenyl)methyl]oxane-4-carboxylic acid?
The InChIKey is FHLAERLNKUANTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5/c1-10-11(3-2-4-12(10)15(18)19)9-14(13(16)17)5-7-20-8-6-14/h2-4H,5-9H2,1H3,(H,16,17).
What are the key properties of 4-[(2-methyl-3-nitrophenyl)methyl]oxane-4-carboxylic acid?
4-[(2-methyl-3-nitrophenyl)methyl]oxane-4-carboxylic acid has a molecular weight of 279.29 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methyl-3-nitrophenyl)methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 62905588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).