4-methyl-2-(2-nitro-3-propoxyphenyl)pentanoic acid

C15H21NO5 — CID 104571830

IUPAC4-methyl-2-(2-nitro-3-propoxyphenyl)pentanoic acid
SMILESCCCOc1cccc(C(CC(C)C)C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C15H21NO5/c1-4-8-21-13-7-5-6-11(14(13)16(19)20)12(15(17)18)9-10(2)3/h5-7,10,12H,4,8-9H2,1-3H3,(H,17,18)
InChIKeyGFQKPHYLAZDCIV-UHFFFAOYSA-N
MW295.34 g/mol
LogP3.60
Rot. Bonds8

About 4-methyl-2-(2-nitro-3-propoxyphenyl)pentanoic acid

4-methyl-2-(2-nitro-3-propoxyphenyl)pentanoic acid (PubChem CID 104571830) has the molecular formula C15H21NO5 and a molecular weight of 295.34 g/mol. Its IUPAC name is 4-methyl-2-(2-nitro-3-propoxyphenyl)pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-(2-nitro-3-propoxyphenyl)pentanoic acid
PubChem CID104571830
Molecular FormulaC15H21NO5
Molecular Weight295.34 g/mol
Exact Mass295.14
IUPAC Name4-methyl-2-(2-nitro-3-propoxyphenyl)pentanoic acid
SMILESCCCOc1cccc(C(CC(C)C)C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C15H21NO5/c1-4-8-21-13-7-5-6-11(14(13)16(19)20)12(15(17)18)9-10(2)3/h5-7,10,12H,4,8-9H2,1-3H3,(H,17,18)
InChIKeyGFQKPHYLAZDCIV-UHFFFAOYSA-N
XLogP3.60
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 53.60
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

2-(3-ethoxy-2-nitrophenyl)-4-methylpentanoic acid
CID 104571808
2-(2-nitro-3-propoxyphenyl)propanoic acid
CID 104571153
2-(2-nitro-3-propoxyphenyl)sulfanylacetic acid
CID 113393451
4-methyl-2-(3-propoxy-2-pyridinyl)pentanoic acid
CID 104571782
3-methyl-2-(2-propoxyphenyl)butanoic acid
CID 104662401
2-amino-4-(3-methyl-2-nitrophenoxy)butanoic acid
CID 55143182
2-nitro-1,3-dioctoxybenzene
CID 537243
3-ethoxy-2-nitrobenzoyl chloride
CID 139644234
3-(2-methoxyethoxy)-2-nitrobenzoic acid
CID 69405433
2-methyl-3-(3-methyl-2-nitrophenoxy)propanoic acid
CID 43538095
[3-(1-chloroethyl)-2-nitrophenyl] hydrogen carbonate
CID 69337472
2-(3-ethoxy-2-nitroanilino)butanoic acid
CID 113392860

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(2-nitro-3-propoxyphenyl)pentanoic acid?
The IUPAC name of 4-methyl-2-(2-nitro-3-propoxyphenyl)pentanoic acid (CID 104571830) is 4-methyl-2-(2-nitro-3-propoxyphenyl)pentanoic acid.
What is the SMILES notation for 4-methyl-2-(2-nitro-3-propoxyphenyl)pentanoic acid?
The canonical SMILES for 4-methyl-2-(2-nitro-3-propoxyphenyl)pentanoic acid is CCCOc1cccc(C(CC(C)C)C(=O)O)c1[N+](=O)[O-].
What is the InChIKey of 4-methyl-2-(2-nitro-3-propoxyphenyl)pentanoic acid?
The InChIKey is GFQKPHYLAZDCIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO5/c1-4-8-21-13-7-5-6-11(14(13)16(19)20)12(15(17)18)9-10(2)3/h5-7,10,12H,4,8-9H2,1-3H3,(H,17,18).
What are the key properties of 4-methyl-2-(2-nitro-3-propoxyphenyl)pentanoic acid?
4-methyl-2-(2-nitro-3-propoxyphenyl)pentanoic acid has a molecular weight of 295.34 g/mol, XLogP of 3.60, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(2-nitro-3-propoxyphenyl)pentanoic acid is sourced from PubChem (CID 104571830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).