N-[[2-(hydroxymethyl)phenyl]methyl]-3-methyl-2-nitrobenzamide

C16H16N2O4 — CID 110902393

IUPACN-[[2-(hydroxymethyl)phenyl]methyl]-3-methyl-2-nitrobenzamide
SMILESCc1cccc(C(=O)NCc2ccccc2CO)c1[N+](=O)[O-]
InChIInChI=1S/C16H16N2O4/c1-11-5-4-8-14(15(11)18(21)22)16(20)17-9-12-6-2-3-7-13(12)10-19/h2-8,19H,9-10H2,1H3,(H,17,20)
InChIKeyWQAMCBFTCZKWNT-UHFFFAOYSA-N
MW300.31 g/mol
LogP2.33
Rot. Bonds5

About N-[[2-(hydroxymethyl)phenyl]methyl]-3-methyl-2-nitrobenzamide

N-[[2-(hydroxymethyl)phenyl]methyl]-3-methyl-2-nitrobenzamide (PubChem CID 110902393) has the molecular formula C16H16N2O4 and a molecular weight of 300.31 g/mol. Its IUPAC name is N-[[2-(hydroxymethyl)phenyl]methyl]-3-methyl-2-nitrobenzamide.

Molecular Properties

Compound NameN-[[2-(hydroxymethyl)phenyl]methyl]-3-methyl-2-nitrobenzamide
PubChem CID110902393
Molecular FormulaC16H16N2O4
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC NameN-[[2-(hydroxymethyl)phenyl]methyl]-3-methyl-2-nitrobenzamide
SMILESCc1cccc(C(=O)NCc2ccccc2CO)c1[N+](=O)[O-]
InChIInChI=1S/C16H16N2O4/c1-11-5-4-8-14(15(11)18(21)22)16(20)17-9-12-6-2-3-7-13(12)10-19/h2-8,19H,9-10H2,1H3,(H,17,20)
InChIKeyWQAMCBFTCZKWNT-UHFFFAOYSA-N
XLogP2.33
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 52.33
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

3-methyl-2-nitro-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]benzamide
CID 17499796
2-hydroxy-N-[[2-(hydroxymethyl)phenyl]methyl]-3-methylbenzamide
CID 110909044
N-[(4-aminophenyl)methyl]-3-methyl-2-nitrobenzamide
CID 116649925
N-[(5-amino-1-methylpyrazol-4-yl)methyl]-3-methyl-2-nitrobenzamide
CID 79531428
3-methyl-N'-(2-methylbenzoyl)-2-nitrobenzohydrazide
CID 46520515
N-(4-hydroxy-2-methylbutyl)-3-methyl-2-nitrobenzamide
CID 66108848
N-[2-(ethylamino)-2-oxoethyl]-3-methyl-2-nitrobenzamide
CID 18145617
3-methyl-N-[2-(methylamino)propyl]-2-nitrobenzamide;hydrochloride
CID 120828085
N-(1,3-benzothiazol-2-ylmethyl)-3-methyl-2-nitrobenzamide
CID 18110543
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-methyl-2-nitrobenzamide
CID 107846757
N-hexyl-3-methyl-2-nitrobenzamide
CID 4603212
N-(2-chloro-3-methylbutyl)-3-methyl-2-nitrobenzamide
CID 113492952

Frequently Asked Questions

What is the IUPAC name of N-[[2-(hydroxymethyl)phenyl]methyl]-3-methyl-2-nitrobenzamide?
The IUPAC name of N-[[2-(hydroxymethyl)phenyl]methyl]-3-methyl-2-nitrobenzamide (CID 110902393) is N-[[2-(hydroxymethyl)phenyl]methyl]-3-methyl-2-nitrobenzamide.
What is the SMILES notation for N-[[2-(hydroxymethyl)phenyl]methyl]-3-methyl-2-nitrobenzamide?
The canonical SMILES for N-[[2-(hydroxymethyl)phenyl]methyl]-3-methyl-2-nitrobenzamide is Cc1cccc(C(=O)NCc2ccccc2CO)c1[N+](=O)[O-].
What is the InChIKey of N-[[2-(hydroxymethyl)phenyl]methyl]-3-methyl-2-nitrobenzamide?
The InChIKey is WQAMCBFTCZKWNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4/c1-11-5-4-8-14(15(11)18(21)22)16(20)17-9-12-6-2-3-7-13(12)10-19/h2-8,19H,9-10H2,1H3,(H,17,20).
What are the key properties of N-[[2-(hydroxymethyl)phenyl]methyl]-3-methyl-2-nitrobenzamide?
N-[[2-(hydroxymethyl)phenyl]methyl]-3-methyl-2-nitrobenzamide has a molecular weight of 300.31 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(hydroxymethyl)phenyl]methyl]-3-methyl-2-nitrobenzamide is sourced from PubChem (CID 110902393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).