3,4-dihydroxy-5-nitro-N-(2-phenylethyl)benzamide

C15H14N2O5 — CID 174517871

IUPAC3,4-dihydroxy-5-nitro-N-(2-phenylethyl)benzamide
SMILESO=C(NCCc1ccccc1)c1cc(O)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C15H14N2O5/c18-13-9-11(8-12(14(13)19)17(21)22)15(20)16-7-6-10-4-2-1-3-5-10/h1-5,8-9,18-19H,6-7H2,(H,16,20)
InChIKeyPDBCDOXSJCVZMI-UHFFFAOYSA-N
MW302.29 g/mol
LogP1.98
Rot. Bonds5

About 3,4-dihydroxy-5-nitro-N-(2-phenylethyl)benzamide

3,4-dihydroxy-5-nitro-N-(2-phenylethyl)benzamide (PubChem CID 174517871) has the molecular formula C15H14N2O5 and a molecular weight of 302.29 g/mol. Its IUPAC name is 3,4-dihydroxy-5-nitro-N-(2-phenylethyl)benzamide.

Molecular Properties

Compound Name3,4-dihydroxy-5-nitro-N-(2-phenylethyl)benzamide
PubChem CID174517871
Molecular FormulaC15H14N2O5
Molecular Weight302.29 g/mol
Exact Mass302.09
IUPAC Name3,4-dihydroxy-5-nitro-N-(2-phenylethyl)benzamide
SMILESO=C(NCCc1ccccc1)c1cc(O)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C15H14N2O5/c18-13-9-11(8-12(14(13)19)17(21)22)15(20)16-7-6-10-4-2-1-3-5-10/h1-5,8-9,18-19H,6-7H2,(H,16,20)
InChIKeyPDBCDOXSJCVZMI-UHFFFAOYSA-N
XLogP1.98
TPSA112.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.29
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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

N-benzyl-3,4-dihydroxy-5-nitrobenzamide
CID 18990399
3-nitro-N-(2-phenylethyl)-4-pyrrolidin-1-ylbenzamide
CID 8893935
N-[2-[4-(2-benzamidoethyl)-3-nitrophenyl]ethyl]benzamide
CID 2750273
1-N,4-N-bis(2-phenylethyl)benzene-1,4-dicarboxamide
CID 984633
3,5-dibromo-N-(2-phenylethyl)benzamide
CID 107980021
3-nitro-4-[2-[(2-phenylacetyl)amino]ethyl]benzoic acid
CID 70140909
N-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-3,4-dihydroxy-5-nitrobenzamide
CID 175444405
2,3-dihydroxy-N-(2-phenylethyl)benzamide
CID 22895318
3-nitro-N-(3-phenylpropyl)-4-pyrrolidin-1-ylbenzamide
CID 27647096
4-chloro-N-methyl-3-nitro-N-[2-(2-phenylethylcarbamoyl)phenyl]benzamide
CID 4930557
3-methyl-5-(2-phenylethylcarbamoyl)benzoic acid
CID 68605911
4-chloro-2-nitro-N-[2-(4-phenylmethoxyphenyl)ethyl]benzamide
CID 60517936

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-5-nitro-N-(2-phenylethyl)benzamide?
The IUPAC name of 3,4-dihydroxy-5-nitro-N-(2-phenylethyl)benzamide (CID 174517871) is 3,4-dihydroxy-5-nitro-N-(2-phenylethyl)benzamide.
What is the SMILES notation for 3,4-dihydroxy-5-nitro-N-(2-phenylethyl)benzamide?
The canonical SMILES for 3,4-dihydroxy-5-nitro-N-(2-phenylethyl)benzamide is O=C(NCCc1ccccc1)c1cc(O)c(O)c([N+](=O)[O-])c1.
What is the InChIKey of 3,4-dihydroxy-5-nitro-N-(2-phenylethyl)benzamide?
The InChIKey is PDBCDOXSJCVZMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O5/c18-13-9-11(8-12(14(13)19)17(21)22)15(20)16-7-6-10-4-2-1-3-5-10/h1-5,8-9,18-19H,6-7H2,(H,16,20).
What are the key properties of 3,4-dihydroxy-5-nitro-N-(2-phenylethyl)benzamide?
3,4-dihydroxy-5-nitro-N-(2-phenylethyl)benzamide has a molecular weight of 302.29 g/mol, XLogP of 1.98, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-5-nitro-N-(2-phenylethyl)benzamide is sourced from PubChem (CID 174517871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).