N-(1-adamantyl)-2-methyl-3-nitrobenzamide

C18H22N2O3 — CID 4003058

IUPACN-(1-adamantyl)-2-methyl-3-nitrobenzamide
SMILESCc1c(C(=O)NC23CC4CC(CC(C4)C2)C3)cccc1[N+](=O)[O-]
InChIInChI=1S/C18H22N2O3/c1-11-15(3-2-4-16(11)20(22)23)17(21)19-18-8-12-5-13(9-18)7-14(6-12)10-18/h2-4,12-14H,5-10H2,1H3,(H,19,21)
InChIKeyMQDHWQFXOVINAC-UHFFFAOYSA-N
MW314.38 g/mol
LogP3.60
Rot. Bonds3

About N-(1-adamantyl)-2-methyl-3-nitrobenzamide

N-(1-adamantyl)-2-methyl-3-nitrobenzamide (PubChem CID 4003058) has the molecular formula C18H22N2O3 and a molecular weight of 314.38 g/mol. Its IUPAC name is N-(1-adamantyl)-2-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-(1-adamantyl)-2-methyl-3-nitrobenzamide
PubChem CID4003058
Molecular FormulaC18H22N2O3
Molecular Weight314.38 g/mol
Exact Mass314.16
IUPAC NameN-(1-adamantyl)-2-methyl-3-nitrobenzamide
SMILESCc1c(C(=O)NC23CC4CC(CC(C4)C2)C3)cccc1[N+](=O)[O-]
InChIInChI=1S/C18H22N2O3/c1-11-15(3-2-4-16(11)20(22)23)17(21)19-18-8-12-5-13(9-18)7-14(6-12)10-18/h2-4,12-14H,5-10H2,1H3,(H,19,21)
InChIKeyMQDHWQFXOVINAC-UHFFFAOYSA-N
XLogP3.60
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(1-adamantylcarbamothioyl)-2-nitrobenzamide
CID 4635342
N-hydroxy-2-methyl-3-nitrobenzamide
CID 24690706
2-methyl-N-[[(2-methyl-3-nitrobenzoyl)amino]methyl]-3-nitrobenzamide
CID 134843322
N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-methyl-3-nitrobenzamide
CID 6952825
N-(1-adamantyl)-2-(2-nitrophenyl)acetamide
CID 27650254
2-methyl-N-[4-(methylamino)cyclohexyl]-3-nitrobenzamide
CID 79117750
2-methyl-N-[3-[(2-methyl-3-nitrobenzoyl)amino]phenyl]-3-nitrobenzamide
CID 3644824
2-methyl-3-nitro-N-[(3S)-2-oxothiolan-3-yl]benzamide
CID 755948
2-methyl-N-(4-methylphenyl)-3-nitrobenzamide
CID 779960
N-(1-adamantyl)-1-methyl-4-nitropyrazole-5-carboxamide
CID 3410075
N-(4-aminocyclohexyl)-2-methyl-3-nitrobenzamide;hydrochloride
CID 119474933
2-methyl-N-[(1S,2R)-2-methylcyclohexyl]-3-nitrobenzamide
CID 2235548

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-2-methyl-3-nitrobenzamide?
The IUPAC name of N-(1-adamantyl)-2-methyl-3-nitrobenzamide (CID 4003058) is N-(1-adamantyl)-2-methyl-3-nitrobenzamide.
What is the SMILES notation for N-(1-adamantyl)-2-methyl-3-nitrobenzamide?
The canonical SMILES for N-(1-adamantyl)-2-methyl-3-nitrobenzamide is Cc1c(C(=O)NC23CC4CC(CC(C4)C2)C3)cccc1[N+](=O)[O-].
What is the InChIKey of N-(1-adamantyl)-2-methyl-3-nitrobenzamide?
The InChIKey is MQDHWQFXOVINAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-11-15(3-2-4-16(11)20(22)23)17(21)19-18-8-12-5-13(9-18)7-14(6-12)10-18/h2-4,12-14H,5-10H2,1H3,(H,19,21).
What are the key properties of N-(1-adamantyl)-2-methyl-3-nitrobenzamide?
N-(1-adamantyl)-2-methyl-3-nitrobenzamide has a molecular weight of 314.38 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-2-methyl-3-nitrobenzamide is sourced from PubChem (CID 4003058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).