4-(5-methyl-2-nitrophenoxy)pentanoic acid

C12H15NO5 — CID 62214693

IUPAC4-(5-methyl-2-nitrophenoxy)pentanoic acid
SMILESCc1ccc([N+](=O)[O-])c(OC(C)CCC(=O)O)c1
InChIInChI=1S/C12H15NO5/c1-8-3-5-10(13(16)17)11(7-8)18-9(2)4-6-12(14)15/h3,5,7,9H,4,6H2,1-2H3,(H,14,15)
InChIKeySWVYFHQXFVPEKM-UHFFFAOYSA-N
MW253.25 g/mol
LogP2.54
Rot. Bonds6

About 4-(5-methyl-2-nitrophenoxy)pentanoic acid

4-(5-methyl-2-nitrophenoxy)pentanoic acid (PubChem CID 62214693) has the molecular formula C12H15NO5 and a molecular weight of 253.25 g/mol. Its IUPAC name is 4-(5-methyl-2-nitrophenoxy)pentanoic acid.

Molecular Properties

Compound Name4-(5-methyl-2-nitrophenoxy)pentanoic acid
PubChem CID62214693
Molecular FormulaC12H15NO5
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Name4-(5-methyl-2-nitrophenoxy)pentanoic acid
SMILESCc1ccc([N+](=O)[O-])c(OC(C)CCC(=O)O)c1
InChIInChI=1S/C12H15NO5/c1-8-3-5-10(13(16)17)11(7-8)18-9(2)4-6-12(14)15/h3,5,7,9H,4,6H2,1-2H3,(H,14,15)
InChIKeySWVYFHQXFVPEKM-UHFFFAOYSA-N
XLogP2.54
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 52.54
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

4-(4-methyl-2-nitrophenoxy)pentanoic acid
CID 62212721
3-(5-methyl-2-nitrophenoxy)butan-2-one
CID 60652373
3-methoxy-2-(5-methyl-2-nitrophenoxy)propanoic acid
CID 103223972
4-(2-methoxy-5-nitrophenoxy)pentanoic acid
CID 62213612
4-methyl-2-(3-methylbutoxy)-1-nitrobenzene
CID 66999028
4-(4-methylphenoxy)pentanoic acid
CID 62214144
3-[(2R)-butan-2-yl]oxy-4-nitrobenzoic acid
CID 94357881
tert-butyl carbamate;3-(5-methyl-2-nitrophenoxy)propanoic acid
CID 144684493
2-[1-[(5-methyl-2-nitrophenoxy)methyl]cyclopropyl]acetic acid
CID 65495933
5-methyl-2-(5-methyl-2-nitrophenoxy)benzoic acid
CID 62516355
4-fluoro-2-(4-methoxybutan-2-yloxy)-1-nitrobenzene
CID 115687928
ethyl 2-amino-4-(5-methyl-2-nitrophenoxy)butanoate
CID 63041279

Frequently Asked Questions

What is the IUPAC name of 4-(5-methyl-2-nitrophenoxy)pentanoic acid?
The IUPAC name of 4-(5-methyl-2-nitrophenoxy)pentanoic acid (CID 62214693) is 4-(5-methyl-2-nitrophenoxy)pentanoic acid.
What is the SMILES notation for 4-(5-methyl-2-nitrophenoxy)pentanoic acid?
The canonical SMILES for 4-(5-methyl-2-nitrophenoxy)pentanoic acid is Cc1ccc([N+](=O)[O-])c(OC(C)CCC(=O)O)c1.
What is the InChIKey of 4-(5-methyl-2-nitrophenoxy)pentanoic acid?
The InChIKey is SWVYFHQXFVPEKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5/c1-8-3-5-10(13(16)17)11(7-8)18-9(2)4-6-12(14)15/h3,5,7,9H,4,6H2,1-2H3,(H,14,15).
What are the key properties of 4-(5-methyl-2-nitrophenoxy)pentanoic acid?
4-(5-methyl-2-nitrophenoxy)pentanoic acid has a molecular weight of 253.25 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methyl-2-nitrophenoxy)pentanoic acid is sourced from PubChem (CID 62214693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).