N-(5-iodopentyl)-3-methyl-2-nitrobenzamide

C13H17IN2O3 — CID 107322295

IUPACN-(5-iodopentyl)-3-methyl-2-nitrobenzamide
SMILESCc1cccc(C(=O)NCCCCCI)c1[N+](=O)[O-]
InChIInChI=1S/C13H17IN2O3/c1-10-6-5-7-11(12(10)16(18)19)13(17)15-9-4-2-3-8-14/h5-7H,2-4,8-9H2,1H3,(H,15,17)
InChIKeyBOUKYOOUHLADPF-UHFFFAOYSA-N
MW376.19 g/mol
LogP3.24
Rot. Bonds7

About N-(5-iodopentyl)-3-methyl-2-nitrobenzamide

N-(5-iodopentyl)-3-methyl-2-nitrobenzamide (PubChem CID 107322295) has the molecular formula C13H17IN2O3 and a molecular weight of 376.19 g/mol. Its IUPAC name is N-(5-iodopentyl)-3-methyl-2-nitrobenzamide.

Molecular Properties

Compound NameN-(5-iodopentyl)-3-methyl-2-nitrobenzamide
PubChem CID107322295
Molecular FormulaC13H17IN2O3
Molecular Weight376.19 g/mol
Exact Mass376.03
IUPAC NameN-(5-iodopentyl)-3-methyl-2-nitrobenzamide
SMILESCc1cccc(C(=O)NCCCCCI)c1[N+](=O)[O-]
InChIInChI=1S/C13H17IN2O3/c1-10-6-5-7-11(12(10)16(18)19)13(17)15-9-4-2-3-8-14/h5-7H,2-4,8-9H2,1H3,(H,15,17)
InChIKeyBOUKYOOUHLADPF-UHFFFAOYSA-N
XLogP3.24
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.19
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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-hexyl-3-methyl-2-nitrobenzamide
CID 4603212
N-(6-bromohexyl)-3-methyl-2-nitrobenzamide
CID 107847503
methyl 6-[(3-methyl-2-nitrobenzoyl)amino]hexanoate
CID 31097835
N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methyl-2-nitrobenzamide
CID 103767357
N-(3-iodopropyl)-2-nitrobenzamide
CID 114504241
N-[2-(2-bromoethoxy)ethyl]-3-methyl-2-nitrobenzamide
CID 114309493
2-hydroxy-N-(3-iodopropyl)-3-methylbenzamide
CID 114504231
3-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]-2-nitrobenzamide
CID 46514864
1-N,2-N-bis(4-iodobutyl)benzene-1,2-dicarboxamide
CID 139952452
N-[2-(ethylamino)-2-oxoethyl]-3-methyl-2-nitrobenzamide
CID 18145617
3-methyl-N-[2-(methylamino)propyl]-2-nitrobenzamide;hydrochloride
CID 120828085
3-methyl-N-[2-methyl-3-(methylamino)propyl]-2-nitrobenzamide
CID 81478230

Frequently Asked Questions

What is the IUPAC name of N-(5-iodopentyl)-3-methyl-2-nitrobenzamide?
The IUPAC name of N-(5-iodopentyl)-3-methyl-2-nitrobenzamide (CID 107322295) is N-(5-iodopentyl)-3-methyl-2-nitrobenzamide.
What is the SMILES notation for N-(5-iodopentyl)-3-methyl-2-nitrobenzamide?
The canonical SMILES for N-(5-iodopentyl)-3-methyl-2-nitrobenzamide is Cc1cccc(C(=O)NCCCCCI)c1[N+](=O)[O-].
What is the InChIKey of N-(5-iodopentyl)-3-methyl-2-nitrobenzamide?
The InChIKey is BOUKYOOUHLADPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17IN2O3/c1-10-6-5-7-11(12(10)16(18)19)13(17)15-9-4-2-3-8-14/h5-7H,2-4,8-9H2,1H3,(H,15,17).
What are the key properties of N-(5-iodopentyl)-3-methyl-2-nitrobenzamide?
N-(5-iodopentyl)-3-methyl-2-nitrobenzamide has a molecular weight of 376.19 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-iodopentyl)-3-methyl-2-nitrobenzamide is sourced from PubChem (CID 107322295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).