N-(1-adamantylmethyl)-2-iodo-5-nitrobenzamide

C18H21IN2O3 — CID 55684901

IUPACN-(1-adamantylmethyl)-2-iodo-5-nitrobenzamide
SMILESO=C(NCC12CC3CC(CC(C3)C1)C2)c1cc([N+](=O)[O-])ccc1I
InChIInChI=1S/C18H21IN2O3/c19-16-2-1-14(21(23)24)6-15(16)17(22)20-10-18-7-11-3-12(8-18)5-13(4-11)9-18/h1-2,6,11-13H,3-5,7-10H2,(H,20,22)
InChIKeyYSFWMPWMZXMIEO-UHFFFAOYSA-N
MW440.28 g/mol
LogP4.15
Rot. Bonds4

About N-(1-adamantylmethyl)-2-iodo-5-nitrobenzamide

N-(1-adamantylmethyl)-2-iodo-5-nitrobenzamide (PubChem CID 55684901) has the molecular formula C18H21IN2O3 and a molecular weight of 440.28 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-2-iodo-5-nitrobenzamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-2-iodo-5-nitrobenzamide
PubChem CID55684901
Molecular FormulaC18H21IN2O3
Molecular Weight440.28 g/mol
Exact Mass440.06
IUPAC NameN-(1-adamantylmethyl)-2-iodo-5-nitrobenzamide
SMILESO=C(NCC12CC3CC(CC(C3)C1)C2)c1cc([N+](=O)[O-])ccc1I
InChIInChI=1S/C18H21IN2O3/c19-16-2-1-14(21(23)24)6-15(16)17(22)20-10-18-7-11-3-12(8-18)5-13(4-11)9-18/h1-2,6,11-13H,3-5,7-10H2,(H,20,22)
InChIKeyYSFWMPWMZXMIEO-UHFFFAOYSA-N
XLogP4.15
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.28
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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

N-(1-adamantylmethyl)-2-(2-methoxyethylamino)-5-nitrobenzamide
CID 9033127
2-iodo-N-[(1-methylcyclobutyl)methyl]-5-nitrobenzamide
CID 113251845
[2-(1-adamantylmethylamino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 7813387
N-(1-adamantylmethyl)-2-(4-nitrophenoxy)acetamide
CID 7502123
N-(6-hydroxyhexyl)-2-iodo-5-nitrobenzamide
CID 103919166
N-(1-adamantylmethyl)-2-(2-chloro-4-nitrophenoxy)acetamide
CID 7509178
N-[(1-ethylpyrrolidin-2-yl)methyl]-2-iodo-5-nitrobenzamide
CID 43317557
N-cyclobutyl-2-iodo-5-nitrobenzamide
CID 62416139
3-[(2-iodo-5-nitrobenzoyl)amino]-2,2-dimethylpropanoic acid
CID 103791319
N-(1-adamantylmethyl)-5-nitrofuran-2-carboxamide
CID 17145977
1-(1-adamantylmethyl)-3-(2-chloro-5-nitrophenyl)thiourea
CID 8744342
N-(1-adamantylmethyl)-5-(dihydroxyamino)-2-methyl-3-nitrobenzamide
CID 91531838

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-2-iodo-5-nitrobenzamide?
The IUPAC name of N-(1-adamantylmethyl)-2-iodo-5-nitrobenzamide (CID 55684901) is N-(1-adamantylmethyl)-2-iodo-5-nitrobenzamide.
What is the SMILES notation for N-(1-adamantylmethyl)-2-iodo-5-nitrobenzamide?
The canonical SMILES for N-(1-adamantylmethyl)-2-iodo-5-nitrobenzamide is O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc([N+](=O)[O-])ccc1I.
What is the InChIKey of N-(1-adamantylmethyl)-2-iodo-5-nitrobenzamide?
The InChIKey is YSFWMPWMZXMIEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21IN2O3/c19-16-2-1-14(21(23)24)6-15(16)17(22)20-10-18-7-11-3-12(8-18)5-13(4-11)9-18/h1-2,6,11-13H,3-5,7-10H2,(H,20,22).
What are the key properties of N-(1-adamantylmethyl)-2-iodo-5-nitrobenzamide?
N-(1-adamantylmethyl)-2-iodo-5-nitrobenzamide has a molecular weight of 440.28 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-2-iodo-5-nitrobenzamide is sourced from PubChem (CID 55684901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).