3-nitro-4-[2-[(2-phenylacetyl)amino]ethyl]benzoic acid

C17H16N2O5 — CID 70140909

IUPAC3-nitro-4-[2-[(2-phenylacetyl)amino]ethyl]benzoic acid
SMILESO=C(Cc1ccccc1)NCCc1ccc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C17H16N2O5/c20-16(10-12-4-2-1-3-5-12)18-9-8-13-6-7-14(17(21)22)11-15(13)19(23)24/h1-7,11H,8-10H2,(H,18,20)(H,21,22)
InChIKeyMXEGUJPOZQQJGV-UHFFFAOYSA-N
MW328.32 g/mol
LogP2.19
Rot. Bonds7

About 3-nitro-4-[2-[(2-phenylacetyl)amino]ethyl]benzoic acid

3-nitro-4-[2-[(2-phenylacetyl)amino]ethyl]benzoic acid (PubChem CID 70140909) has the molecular formula C17H16N2O5 and a molecular weight of 328.32 g/mol. Its IUPAC name is 3-nitro-4-[2-[(2-phenylacetyl)amino]ethyl]benzoic acid.

Molecular Properties

Compound Name3-nitro-4-[2-[(2-phenylacetyl)amino]ethyl]benzoic acid
PubChem CID70140909
Molecular FormulaC17H16N2O5
Molecular Weight328.32 g/mol
Exact Mass328.11
IUPAC Name3-nitro-4-[2-[(2-phenylacetyl)amino]ethyl]benzoic acid
SMILESO=C(Cc1ccccc1)NCCc1ccc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C17H16N2O5/c20-16(10-12-4-2-1-3-5-12)18-9-8-13-6-7-14(17(21)22)11-15(13)19(23)24/h1-7,11H,8-10H2,(H,18,20)(H,21,22)
InChIKeyMXEGUJPOZQQJGV-UHFFFAOYSA-N
XLogP2.19
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 52.19
H-Bond Donors ≤ 52
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'}

Analyze 3-nitro-4-[2-[(2-phenylacetyl)amino]ethyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-[4-(2-benzamidoethyl)-3-nitrophenyl]ethyl]benzamide
CID 2750273
3-nitro-4-[(3-nitrophenyl)methyl]benzoic acid
CID 88838656
4-(aminomethyl)-3-nitrobenzoic acid;hydrochloride
CID 146047931
3-nitro-4-pentylbenzoic acid
CID 70306199
3,4-dihydroxy-5-nitro-N-(2-phenylethyl)benzamide
CID 174517871
3-nitro-N-(2-phenylethyl)-4-pyrrolidin-1-ylbenzamide
CID 8893935
3-nitro-4-prop-2-enylbenzoic acid
CID 118878034
N-methyl-3-nitro-4-[(4-phenylbutylamino)methyl]benzamide
CID 23544317
tert-butyl 3-nitro-4-[(2-phenylethylamino)methyl]benzoate
CID 22451780
3-nitro-4-(sulfomethyl)benzoic acid
CID 150507299
2-(4-nitrophenyl)-N-(3-phenylpropyl)acetamide
CID 3684715
4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-nitrobenzoic acid
CID 22134371

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-[2-[(2-phenylacetyl)amino]ethyl]benzoic acid?
The IUPAC name of 3-nitro-4-[2-[(2-phenylacetyl)amino]ethyl]benzoic acid (CID 70140909) is 3-nitro-4-[2-[(2-phenylacetyl)amino]ethyl]benzoic acid.
What is the SMILES notation for 3-nitro-4-[2-[(2-phenylacetyl)amino]ethyl]benzoic acid?
The canonical SMILES for 3-nitro-4-[2-[(2-phenylacetyl)amino]ethyl]benzoic acid is O=C(Cc1ccccc1)NCCc1ccc(C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 3-nitro-4-[2-[(2-phenylacetyl)amino]ethyl]benzoic acid?
The InChIKey is MXEGUJPOZQQJGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O5/c20-16(10-12-4-2-1-3-5-12)18-9-8-13-6-7-14(17(21)22)11-15(13)19(23)24/h1-7,11H,8-10H2,(H,18,20)(H,21,22).
What are the key properties of 3-nitro-4-[2-[(2-phenylacetyl)amino]ethyl]benzoic acid?
3-nitro-4-[2-[(2-phenylacetyl)amino]ethyl]benzoic acid has a molecular weight of 328.32 g/mol, XLogP of 2.19, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-[2-[(2-phenylacetyl)amino]ethyl]benzoic acid is sourced from PubChem (CID 70140909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).