5-(3-nitro-5-propoxyanilino)pentanoic acid

C14H20N2O5 — CID 80743023

IUPAC5-(3-nitro-5-propoxyanilino)pentanoic acid
SMILESCCCOc1cc(NCCCCC(=O)O)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H20N2O5/c1-2-7-21-13-9-11(8-12(10-13)16(19)20)15-6-4-3-5-14(17)18/h8-10,15H,2-7H2,1H3,(H,17,18)
InChIKeyJQPCKILJOBYAMV-UHFFFAOYSA-N
MW296.32 g/mol
LogP3.05
Rot. Bonds10

About 5-(3-nitro-5-propoxyanilino)pentanoic acid

5-(3-nitro-5-propoxyanilino)pentanoic acid (PubChem CID 80743023) has the molecular formula C14H20N2O5 and a molecular weight of 296.32 g/mol. Its IUPAC name is 5-(3-nitro-5-propoxyanilino)pentanoic acid.

Molecular Properties

Compound Name5-(3-nitro-5-propoxyanilino)pentanoic acid
PubChem CID80743023
Molecular FormulaC14H20N2O5
Molecular Weight296.32 g/mol
Exact Mass296.14
IUPAC Name5-(3-nitro-5-propoxyanilino)pentanoic acid
SMILESCCCOc1cc(NCCCCC(=O)O)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H20N2O5/c1-2-7-21-13-9-11(8-12(10-13)16(19)20)15-6-4-3-5-14(17)18/h8-10,15H,2-7H2,1H3,(H,17,18)
InChIKeyJQPCKILJOBYAMV-UHFFFAOYSA-N
XLogP3.05
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

6-(3-ethoxy-5-nitroanilino)hexanoic acid
CID 80742738
2-methyl-4-(3-nitro-5-propoxyanilino)butanoic acid
CID 80743193
N-(2-methoxyethyl)-3-nitro-5-propoxyaniline
CID 80723800
N-(3-methylbutyl)-3-nitro-5-propoxyaniline
CID 80723536
2-[3-nitro-5-(propylamino)phenoxy]ethanol
CID 80860789
3-[2-(3-nitro-5-propoxyanilino)ethylsulfanyl]propan-1-ol
CID 106307220
2-[(3-nitro-5-propoxyanilino)methyl]butanoic acid
CID 80743046
3-(3-methoxy-5-nitroanilino)propanoic acid
CID 80737966
1-[(3-nitro-5-propoxyanilino)methyl]cyclopropane-1-carboxylic acid
CID 115450458
3-ethoxy-N-(4-methoxybutyl)-5-nitroaniline
CID 80725084
4-(3-methyl-5-nitroanilino)butanoic acid
CID 112648567
3-nitro-N-propyl-5-(4,4,4-trifluorobutoxy)aniline
CID 82782905

Frequently Asked Questions

What is the IUPAC name of 5-(3-nitro-5-propoxyanilino)pentanoic acid?
The IUPAC name of 5-(3-nitro-5-propoxyanilino)pentanoic acid (CID 80743023) is 5-(3-nitro-5-propoxyanilino)pentanoic acid.
What is the SMILES notation for 5-(3-nitro-5-propoxyanilino)pentanoic acid?
The canonical SMILES for 5-(3-nitro-5-propoxyanilino)pentanoic acid is CCCOc1cc(NCCCCC(=O)O)cc([N+](=O)[O-])c1.
What is the InChIKey of 5-(3-nitro-5-propoxyanilino)pentanoic acid?
The InChIKey is JQPCKILJOBYAMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O5/c1-2-7-21-13-9-11(8-12(10-13)16(19)20)15-6-4-3-5-14(17)18/h8-10,15H,2-7H2,1H3,(H,17,18).
What are the key properties of 5-(3-nitro-5-propoxyanilino)pentanoic acid?
5-(3-nitro-5-propoxyanilino)pentanoic acid has a molecular weight of 296.32 g/mol, XLogP of 3.05, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-nitro-5-propoxyanilino)pentanoic acid is sourced from PubChem (CID 80743023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).