N-[3-(1-hydroxyethyl)phenyl]-4-methyl-3-nitrobenzamide

C16H16N2O4 — CID 4099768

IUPACN-[3-(1-hydroxyethyl)phenyl]-4-methyl-3-nitrobenzamide
SMILESCc1ccc(C(=O)Nc2cccc(C(C)O)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H16N2O4/c1-10-6-7-13(9-15(10)18(21)22)16(20)17-14-5-3-4-12(8-14)11(2)19/h3-9,11,19H,1-2H3,(H,17,20)
InChIKeyRCKMDFKYZKSOKU-UHFFFAOYSA-N
MW300.31 g/mol
LogP3.21
Rot. Bonds4

About N-[3-(1-hydroxyethyl)phenyl]-4-methyl-3-nitrobenzamide

N-[3-(1-hydroxyethyl)phenyl]-4-methyl-3-nitrobenzamide (PubChem CID 4099768) has the molecular formula C16H16N2O4 and a molecular weight of 300.31 g/mol. Its IUPAC name is N-[3-(1-hydroxyethyl)phenyl]-4-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[3-(1-hydroxyethyl)phenyl]-4-methyl-3-nitrobenzamide
PubChem CID4099768
Molecular FormulaC16H16N2O4
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC NameN-[3-(1-hydroxyethyl)phenyl]-4-methyl-3-nitrobenzamide
SMILESCc1ccc(C(=O)Nc2cccc(C(C)O)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H16N2O4/c1-10-6-7-13(9-15(10)18(21)22)16(20)17-14-5-3-4-12(8-14)11(2)19/h3-9,11,19H,1-2H3,(H,17,20)
InChIKeyRCKMDFKYZKSOKU-UHFFFAOYSA-N
XLogP3.21
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 53.21
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'}

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Related Compounds

4-chloro-N-[3-[(1R)-1-hydroxyethyl]phenyl]-3-nitrobenzamide
CID 100803593
N-(3-iodophenyl)-4-methyl-3-nitrobenzamide
CID 18076816
3-chloro-N-[3-(1-hydroxyethyl)phenyl]-4-methylbenzamide
CID 91676950
N-(3-ethylphenyl)-4-methyl-3-nitrobenzamide
CID 844839
N-[3-(hydroxymethyl)phenyl]-4-methyl-3-nitrobenzamide
CID 60629918
4-bromo-3-nitro-N-(3-propan-2-ylphenyl)benzamide
CID 26177953
N-(3,5-dimethylphenyl)-4-methyl-3-nitrobenzamide
CID 779436
4-hydroxy-N-[3-(1-methoxyethyl)phenyl]-3-nitrobenzamide
CID 102553914
N-[4-[(3-chlorobenzoyl)amino]phenyl]-4-methyl-3-nitrobenzamide
CID 3765376
3-(methanesulfonamido)-N-(4-methyl-3-nitrophenyl)benzamide
CID 39265881
4-bromo-N-(4-methyl-3-nitrophenyl)-3-nitrobenzamide
CID 26575484
4-methyl-N-[3-[methyl(methylsulfonyl)amino]phenyl]-3-nitrobenzamide
CID 126154265

Frequently Asked Questions

What is the IUPAC name of N-[3-(1-hydroxyethyl)phenyl]-4-methyl-3-nitrobenzamide?
The IUPAC name of N-[3-(1-hydroxyethyl)phenyl]-4-methyl-3-nitrobenzamide (CID 4099768) is N-[3-(1-hydroxyethyl)phenyl]-4-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[3-(1-hydroxyethyl)phenyl]-4-methyl-3-nitrobenzamide?
The canonical SMILES for N-[3-(1-hydroxyethyl)phenyl]-4-methyl-3-nitrobenzamide is Cc1ccc(C(=O)Nc2cccc(C(C)O)c2)cc1[N+](=O)[O-].
What is the InChIKey of N-[3-(1-hydroxyethyl)phenyl]-4-methyl-3-nitrobenzamide?
The InChIKey is RCKMDFKYZKSOKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4/c1-10-6-7-13(9-15(10)18(21)22)16(20)17-14-5-3-4-12(8-14)11(2)19/h3-9,11,19H,1-2H3,(H,17,20).
What are the key properties of N-[3-(1-hydroxyethyl)phenyl]-4-methyl-3-nitrobenzamide?
N-[3-(1-hydroxyethyl)phenyl]-4-methyl-3-nitrobenzamide has a molecular weight of 300.31 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1-hydroxyethyl)phenyl]-4-methyl-3-nitrobenzamide is sourced from PubChem (CID 4099768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).