N-benzyl-3,4-dihydroxy-5-nitrobenzamide

C14H12N2O5 — CID 18990399

IUPACN-benzyl-3,4-dihydroxy-5-nitrobenzamide
SMILESO=C(NCc1ccccc1)c1cc(O)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C14H12N2O5/c17-12-7-10(6-11(13(12)18)16(20)21)14(19)15-8-9-4-2-1-3-5-9/h1-7,17-18H,8H2,(H,15,19)
InChIKeyCCRNCWDQAOTBHN-UHFFFAOYSA-N
MW288.26 g/mol
LogP1.94
Rot. Bonds4

About N-benzyl-3,4-dihydroxy-5-nitrobenzamide

N-benzyl-3,4-dihydroxy-5-nitrobenzamide (PubChem CID 18990399) has the molecular formula C14H12N2O5 and a molecular weight of 288.26 g/mol. Its IUPAC name is N-benzyl-3,4-dihydroxy-5-nitrobenzamide.

Molecular Properties

Compound NameN-benzyl-3,4-dihydroxy-5-nitrobenzamide
PubChem CID18990399
Molecular FormulaC14H12N2O5
Molecular Weight288.26 g/mol
Exact Mass288.07
IUPAC NameN-benzyl-3,4-dihydroxy-5-nitrobenzamide
SMILESO=C(NCc1ccccc1)c1cc(O)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C14H12N2O5/c17-12-7-10(6-11(13(12)18)16(20)21)14(19)15-8-9-4-2-1-3-5-9/h1-7,17-18H,8H2,(H,15,19)
InChIKeyCCRNCWDQAOTBHN-UHFFFAOYSA-N
XLogP1.94
TPSA112.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.26
LogP ≤ 51.94
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

3,4-dihydroxy-5-nitro-N-(2-phenylethyl)benzamide
CID 174517871
N-benzyl-3,5-dinitrobenzamide
CID 4296325
N-benzyl-3,5-dinitro(11C)benzamide
CID 71606848
N-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-3,4-dihydroxy-5-nitrobenzamide
CID 175444405
N-benzyl-3-fluoro-4-nitrobenzamide
CID 62682905
N-benzyl-4-[3-(benzylamino)-4-nitrophenyl]benzamide
CID 67181627
N-benzyl-3-nitro(11C)benzamide
CID 71606846
3-[[(4-methyl-3,5-dinitrobenzoyl)amino]methyl]benzoic acid
CID 108745394
[4-[4-(benzylcarbamoyl)-2,6-dinitroanilino]phenyl] 3-hydroxynaphthalene-2-carboxylate
CID 23857665
2-(3,4-dihydroxy-5-nitrophenyl)-N-(pyridin-3-ylmethyl)acetamide
CID 59594883
N-benzyl-2-(4-chloro-3-nitrobenzoyl)benzamide
CID 4783520
N-benzyl-2-methyl-3-nitrobenzamide
CID 710984

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3,4-dihydroxy-5-nitrobenzamide?
The IUPAC name of N-benzyl-3,4-dihydroxy-5-nitrobenzamide (CID 18990399) is N-benzyl-3,4-dihydroxy-5-nitrobenzamide.
What is the SMILES notation for N-benzyl-3,4-dihydroxy-5-nitrobenzamide?
The canonical SMILES for N-benzyl-3,4-dihydroxy-5-nitrobenzamide is O=C(NCc1ccccc1)c1cc(O)c(O)c([N+](=O)[O-])c1.
What is the InChIKey of N-benzyl-3,4-dihydroxy-5-nitrobenzamide?
The InChIKey is CCRNCWDQAOTBHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O5/c17-12-7-10(6-11(13(12)18)16(20)21)14(19)15-8-9-4-2-1-3-5-9/h1-7,17-18H,8H2,(H,15,19).
What are the key properties of N-benzyl-3,4-dihydroxy-5-nitrobenzamide?
N-benzyl-3,4-dihydroxy-5-nitrobenzamide has a molecular weight of 288.26 g/mol, XLogP of 1.94, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3,4-dihydroxy-5-nitrobenzamide is sourced from PubChem (CID 18990399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).