2-(3-amino-3-oxopropyl)benzoic acid

C10H11NO3 — CID 19261660

IUPAC2-(3-amino-3-oxopropyl)benzoic acid
SMILESNC(=O)CCc1ccccc1C(=O)O
InChIInChI=1S/C10H11NO3/c11-9(12)6-5-7-3-1-2-4-8(7)10(13)14/h1-4H,5-6H2,(H2,11,12)(H,13,14)
InChIKeyAYTQQXFALBTQJD-UHFFFAOYSA-N
MW193.20 g/mol
LogP0.80
Rot. Bonds4

About 2-(3-amino-3-oxopropyl)benzoic acid

2-(3-amino-3-oxopropyl)benzoic acid (PubChem CID 19261660) has the molecular formula C10H11NO3 and a molecular weight of 193.20 g/mol. Its IUPAC name is 2-(3-amino-3-oxopropyl)benzoic acid.

Molecular Properties

Compound Name2-(3-amino-3-oxopropyl)benzoic acid
PubChem CID19261660
Molecular FormulaC10H11NO3
Molecular Weight193.20 g/mol
Exact Mass193.07
IUPAC Name2-(3-amino-3-oxopropyl)benzoic acid
SMILESNC(=O)CCc1ccccc1C(=O)O
InChIInChI=1S/C10H11NO3/c11-9(12)6-5-7-3-1-2-4-8(7)10(13)14/h1-4H,5-6H2,(H2,11,12)(H,13,14)
InChIKeyAYTQQXFALBTQJD-UHFFFAOYSA-N
XLogP0.80
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.20
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-[4-(3-amino-3-oxopropyl)phenyl]acetyl]benzoic acid
CID 161255029
sodium;hydride;3-(2-hydroxyphenyl)propanamide
CID 174978881
2-[(2-amino-2-oxoethyl)sulfanylmethyl]benzoic acid
CID 82177510
2-(17-carboxyheptadecyl)benzoic acid
CID 19770577
2-(3-fluoropropyl)benzoic acid
CID 83856062
2-[2-(2-chlorophenyl)ethyl]benzoic acid
CID 70516593
hexanamide;phthalic acid
CID 159778698
2-(2-methylsulfanylethyl)benzoic acid
CID 115020749
azane;2-butylbenzoic acid
CID 174819524
2-[(2R)-2-aminopropyl]benzoic acid
CID 20581914
2-[(E)-but-2-enyl]benzoic acid
CID 11217549
2-ethylbenzoic acid;tungsten
CID 23518478

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-3-oxopropyl)benzoic acid?
The IUPAC name of 2-(3-amino-3-oxopropyl)benzoic acid (CID 19261660) is 2-(3-amino-3-oxopropyl)benzoic acid.
What is the SMILES notation for 2-(3-amino-3-oxopropyl)benzoic acid?
The canonical SMILES for 2-(3-amino-3-oxopropyl)benzoic acid is NC(=O)CCc1ccccc1C(=O)O.
What is the InChIKey of 2-(3-amino-3-oxopropyl)benzoic acid?
The InChIKey is AYTQQXFALBTQJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO3/c11-9(12)6-5-7-3-1-2-4-8(7)10(13)14/h1-4H,5-6H2,(H2,11,12)(H,13,14).
What are the key properties of 2-(3-amino-3-oxopropyl)benzoic acid?
2-(3-amino-3-oxopropyl)benzoic acid has a molecular weight of 193.20 g/mol, XLogP of 0.80, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-3-oxopropyl)benzoic acid is sourced from PubChem (CID 19261660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).