5-amino-2-(3-cyanopropoxy)benzoic acid

C11H12N2O3 — CID 43380002

IUPAC5-amino-2-(3-cyanopropoxy)benzoic acid
SMILESN#CCCCOc1ccc(N)cc1C(=O)O
InChIInChI=1S/C11H12N2O3/c12-5-1-2-6-16-10-4-3-8(13)7-9(10)11(14)15/h3-4,7H,1-2,6,13H2,(H,14,15)
InChIKeyJAQAAIBMENGKHM-UHFFFAOYSA-N
MW220.23 g/mol
LogP1.65
Rot. Bonds5

About 5-amino-2-(3-cyanopropoxy)benzoic acid

5-amino-2-(3-cyanopropoxy)benzoic acid (PubChem CID 43380002) has the molecular formula C11H12N2O3 and a molecular weight of 220.23 g/mol. Its IUPAC name is 5-amino-2-(3-cyanopropoxy)benzoic acid.

Molecular Properties

Compound Name5-amino-2-(3-cyanopropoxy)benzoic acid
PubChem CID43380002
Molecular FormulaC11H12N2O3
Molecular Weight220.23 g/mol
Exact Mass220.08
IUPAC Name5-amino-2-(3-cyanopropoxy)benzoic acid
SMILESN#CCCCOc1ccc(N)cc1C(=O)O
InChIInChI=1S/C11H12N2O3/c12-5-1-2-6-16-10-4-3-8(13)7-9(10)11(14)15/h3-4,7H,1-2,6,13H2,(H,14,15)
InChIKeyJAQAAIBMENGKHM-UHFFFAOYSA-N
XLogP1.65
TPSA96.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(3-cyanopropoxy)-5-nitrobenzoic acid
CID 43472847
5-amino-2-(3-methylsulfonylpropoxy)benzoic acid
CID 55161960
3-amino-4-(3-cyanopropoxy)benzoic acid
CID 43379771
5-amino-2-(3-cyanopropoxy)benzonitrile
CID 61267359
5-amino-2-[2-[di(propan-2-yl)amino]ethoxy]benzoic acid
CID 115505662
5-chloro-2-(3-cyanopropoxy)benzamide
CID 45257682
4-amino-2-(cyanomethoxy)benzoic acid
CID 106954874
5-amino-2-(cyclopropylmethoxy)benzoic acid
CID 43560606
3-amino-2-(4-cyanobutoxy)benzoic acid
CID 107077586
5-amino-2-(2-ethylhexoxy)benzoic acid
CID 54888104
4-[2-(3-cyanopropoxy)-5-hydroxyphenyl]-2,4-dioxobutanoic acid
CID 510620
5-amino-2-butoxybenzamide
CID 61305277

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(3-cyanopropoxy)benzoic acid?
The IUPAC name of 5-amino-2-(3-cyanopropoxy)benzoic acid (CID 43380002) is 5-amino-2-(3-cyanopropoxy)benzoic acid.
What is the SMILES notation for 5-amino-2-(3-cyanopropoxy)benzoic acid?
The canonical SMILES for 5-amino-2-(3-cyanopropoxy)benzoic acid is N#CCCCOc1ccc(N)cc1C(=O)O.
What is the InChIKey of 5-amino-2-(3-cyanopropoxy)benzoic acid?
The InChIKey is JAQAAIBMENGKHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3/c12-5-1-2-6-16-10-4-3-8(13)7-9(10)11(14)15/h3-4,7H,1-2,6,13H2,(H,14,15).
What are the key properties of 5-amino-2-(3-cyanopropoxy)benzoic acid?
5-amino-2-(3-cyanopropoxy)benzoic acid has a molecular weight of 220.23 g/mol, XLogP of 1.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(3-cyanopropoxy)benzoic acid is sourced from PubChem (CID 43380002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).