2-amino-3-[2-(2-nitrophenyl)ethyl]benzoic acid

C15H14N2O4 — CID 107367819

IUPAC2-amino-3-[2-(2-nitrophenyl)ethyl]benzoic acid
SMILESNc1c(CCc2ccccc2[N+](=O)[O-])cccc1C(=O)O
InChIInChI=1S/C15H14N2O4/c16-14-11(5-3-6-12(14)15(18)19)9-8-10-4-1-2-7-13(10)17(20)21/h1-7H,8-9,16H2,(H,18,19)
InChIKeyVYZNOMYDNRTRAA-UHFFFAOYSA-N
MW286.29 g/mol
LogP2.66
Rot. Bonds5

About 2-amino-3-[2-(2-nitrophenyl)ethyl]benzoic acid

2-amino-3-[2-(2-nitrophenyl)ethyl]benzoic acid (PubChem CID 107367819) has the molecular formula C15H14N2O4 and a molecular weight of 286.29 g/mol. Its IUPAC name is 2-amino-3-[2-(2-nitrophenyl)ethyl]benzoic acid.

Molecular Properties

Compound Name2-amino-3-[2-(2-nitrophenyl)ethyl]benzoic acid
PubChem CID107367819
Molecular FormulaC15H14N2O4
Molecular Weight286.29 g/mol
Exact Mass286.10
IUPAC Name2-amino-3-[2-(2-nitrophenyl)ethyl]benzoic acid
SMILESNc1c(CCc2ccccc2[N+](=O)[O-])cccc1C(=O)O
InChIInChI=1S/C15H14N2O4/c16-14-11(5-3-6-12(14)15(18)19)9-8-10-4-1-2-7-13(10)17(20)21/h1-7H,8-9,16H2,(H,18,19)
InChIKeyVYZNOMYDNRTRAA-UHFFFAOYSA-N
XLogP2.66
TPSA106.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

benzene;2-nitrobenzoic acid
CID 19891435
2-[[(2-nitrophenyl)methylamino]methyl]benzoic acid
CID 103245839
2-[3-(2-nitrophenyl)propanoylamino]benzoic acid
CID 141007938
sodium;hydride;2-nitrobenzoic acid
CID 173210089
2-aminoethanol;2-nitrobenzoic acid
CID 158537748
1,2-bis(2-nitrophenyl)ethanone
CID 2750227
2-amino-3-(3-hydroxypropyl)benzoic acid
CID 121470801
2,3-dinitrobenzoic acid;2-nitrobenzoic acid
CID 160869744
2-(2-hydroxy-3-nitrophenyl)benzoic acid
CID 150610038
bis(2-nitrobenzoic acid);pyrimidin-2-amine
CID 87271510
2,3-dinitrobenzoic acid;pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene
CID 130229980
2-[2-(2-carboxyethyl)phenyl]sulfanyl-3-nitrobenzoic acid
CID 50852656

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[2-(2-nitrophenyl)ethyl]benzoic acid?
The IUPAC name of 2-amino-3-[2-(2-nitrophenyl)ethyl]benzoic acid (CID 107367819) is 2-amino-3-[2-(2-nitrophenyl)ethyl]benzoic acid.
What is the SMILES notation for 2-amino-3-[2-(2-nitrophenyl)ethyl]benzoic acid?
The canonical SMILES for 2-amino-3-[2-(2-nitrophenyl)ethyl]benzoic acid is Nc1c(CCc2ccccc2[N+](=O)[O-])cccc1C(=O)O.
What is the InChIKey of 2-amino-3-[2-(2-nitrophenyl)ethyl]benzoic acid?
The InChIKey is VYZNOMYDNRTRAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O4/c16-14-11(5-3-6-12(14)15(18)19)9-8-10-4-1-2-7-13(10)17(20)21/h1-7H,8-9,16H2,(H,18,19).
What are the key properties of 2-amino-3-[2-(2-nitrophenyl)ethyl]benzoic acid?
2-amino-3-[2-(2-nitrophenyl)ethyl]benzoic acid has a molecular weight of 286.29 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[2-(2-nitrophenyl)ethyl]benzoic acid is sourced from PubChem (CID 107367819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).