N-[3-(hydroxymethyl)phenyl]-4-methyl-3-nitrobenzamide

C15H14N2O4 — CID 60629918

IUPACN-[3-(hydroxymethyl)phenyl]-4-methyl-3-nitrobenzamide
SMILESCc1ccc(C(=O)Nc2cccc(CO)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H14N2O4/c1-10-5-6-12(8-14(10)17(20)21)15(19)16-13-4-2-3-11(7-13)9-18/h2-8,18H,9H2,1H3,(H,16,19)
InChIKeyGKYBMPRIGRFYDC-UHFFFAOYSA-N
MW286.29 g/mol
LogP2.65
Rot. Bonds4

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

N-[3-(hydroxymethyl)phenyl]-4-methyl-3-nitrobenzamide (PubChem CID 60629918) has the molecular formula C15H14N2O4 and a molecular weight of 286.29 g/mol. Its IUPAC name is N-[3-(hydroxymethyl)phenyl]-4-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[3-(hydroxymethyl)phenyl]-4-methyl-3-nitrobenzamide
PubChem CID60629918
Molecular FormulaC15H14N2O4
Molecular Weight286.29 g/mol
Exact Mass286.10
IUPAC NameN-[3-(hydroxymethyl)phenyl]-4-methyl-3-nitrobenzamide
SMILESCc1ccc(C(=O)Nc2cccc(CO)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H14N2O4/c1-10-5-6-12(8-14(10)17(20)21)15(19)16-13-4-2-3-11(7-13)9-18/h2-8,18H,9H2,1H3,(H,16,19)
InChIKeyGKYBMPRIGRFYDC-UHFFFAOYSA-N
XLogP2.65
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 52.65
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

N-(3-ethylphenyl)-4-methyl-3-nitrobenzamide
CID 844839
4-chloro-N-[3-(hydroxymethyl)phenyl]-3-nitrobenzamide
CID 60630033
N-(3-iodophenyl)-4-methyl-3-nitrobenzamide
CID 18076816
4-methyl-N-[4-[[4-[(4-methyl-3-nitrobenzoyl)amino]phenyl]methyl]phenyl]-3-nitrobenzamide
CID 3443089
N-[3-(1-hydroxyethyl)phenyl]-4-methyl-3-nitrobenzamide
CID 4099768
N-(3,5-dimethylphenyl)-4-methyl-3-nitrobenzamide
CID 779436
N-[4-[(3-chlorobenzoyl)amino]phenyl]-4-methyl-3-nitrobenzamide
CID 3765376
4-methyl-N-[2-(3-methylanilino)-2-oxoethyl]-3-nitrobenzamide
CID 24574857
4-bromo-N-(4-methyl-3-nitrophenyl)-3-nitrobenzamide
CID 26575484
3-[3-(aminomethyl)phenyl]-N-(4-methyl-3-nitrophenyl)benzamide
CID 166392213
4-methyl-N-[3-[methyl(methylsulfonyl)amino]phenyl]-3-nitrobenzamide
CID 126154265
N-(4-chlorophenyl)-4-methyl-3-nitrobenzamide
CID 711327

Frequently Asked Questions

What is the IUPAC name of N-[3-(hydroxymethyl)phenyl]-4-methyl-3-nitrobenzamide?
The IUPAC name of N-[3-(hydroxymethyl)phenyl]-4-methyl-3-nitrobenzamide (CID 60629918) is N-[3-(hydroxymethyl)phenyl]-4-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[3-(hydroxymethyl)phenyl]-4-methyl-3-nitrobenzamide?
The canonical SMILES for N-[3-(hydroxymethyl)phenyl]-4-methyl-3-nitrobenzamide is Cc1ccc(C(=O)Nc2cccc(CO)c2)cc1[N+](=O)[O-].
What is the InChIKey of N-[3-(hydroxymethyl)phenyl]-4-methyl-3-nitrobenzamide?
The InChIKey is GKYBMPRIGRFYDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O4/c1-10-5-6-12(8-14(10)17(20)21)15(19)16-13-4-2-3-11(7-13)9-18/h2-8,18H,9H2,1H3,(H,16,19).
What are the key properties of N-[3-(hydroxymethyl)phenyl]-4-methyl-3-nitrobenzamide?
N-[3-(hydroxymethyl)phenyl]-4-methyl-3-nitrobenzamide has a molecular weight of 286.29 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(hydroxymethyl)phenyl]-4-methyl-3-nitrobenzamide is sourced from PubChem (CID 60629918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).