N-(6-iodohexyl)-4-methoxy-3-nitrobenzamide

C14H19IN2O4 — CID 107848390

IUPACN-(6-iodohexyl)-4-methoxy-3-nitrobenzamide
SMILESCOc1ccc(C(=O)NCCCCCCI)cc1[N+](=O)[O-]
InChIInChI=1S/C14H19IN2O4/c1-21-13-7-6-11(10-12(13)17(19)20)14(18)16-9-5-3-2-4-8-15/h6-7,10H,2-5,8-9H2,1H3,(H,16,18)
InChIKeyYFKQTMORESKIBL-UHFFFAOYSA-N
MW406.22 g/mol
LogP3.33
Rot. Bonds9

About N-(6-iodohexyl)-4-methoxy-3-nitrobenzamide

N-(6-iodohexyl)-4-methoxy-3-nitrobenzamide (PubChem CID 107848390) has the molecular formula C14H19IN2O4 and a molecular weight of 406.22 g/mol. Its IUPAC name is N-(6-iodohexyl)-4-methoxy-3-nitrobenzamide.

Molecular Properties

Compound NameN-(6-iodohexyl)-4-methoxy-3-nitrobenzamide
PubChem CID107848390
Molecular FormulaC14H19IN2O4
Molecular Weight406.22 g/mol
Exact Mass406.04
IUPAC NameN-(6-iodohexyl)-4-methoxy-3-nitrobenzamide
SMILESCOc1ccc(C(=O)NCCCCCCI)cc1[N+](=O)[O-]
InChIInChI=1S/C14H19IN2O4/c1-21-13-7-6-11(10-12(13)17(19)20)14(18)16-9-5-3-2-4-8-15/h6-7,10H,2-5,8-9H2,1H3,(H,16,18)
InChIKeyYFKQTMORESKIBL-UHFFFAOYSA-N
XLogP3.33
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.22
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[3-(2-chloroethoxy)propyl]-4-methoxy-3-nitrobenzamide
CID 106306591
N-[4-(diethylamino)-4-oxobutyl]-4-methoxy-3-nitrobenzamide
CID 60513270
4-ethoxy-N-(3-methoxypropyl)-3-nitrobenzamide
CID 39752649
4-methoxy-N-[2-(4-methoxyphenoxy)ethyl]-3-nitrobenzamide
CID 41442755
N-[(2R)-2-hydroxypropyl]-4-methoxy-3-nitrobenzamide
CID 83031412
N-[2-(3-chlorophenyl)ethyl]-4-methoxy-3-nitrobenzamide
CID 27838571
4-methoxy-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-nitrobenzamide
CID 27882704
4-methoxy-N-[3-(4-methylpiperidin-1-yl)propyl]-3-nitrobenzamide
CID 35416343
4-methoxy-N-(3-methyl-2-oxobutyl)-3-nitrobenzamide
CID 64996817
N-(3-bromopropyl)-3-methoxy-4-nitrobenzamide
CID 104783553
N-[3-(4-chloropyrazol-1-yl)propyl]-4-methoxy-3-nitrobenzamide
CID 19330272
N-hex-5-ynyl-3-methoxy-4-nitrobenzamide
CID 103757993

Frequently Asked Questions

What is the IUPAC name of N-(6-iodohexyl)-4-methoxy-3-nitrobenzamide?
The IUPAC name of N-(6-iodohexyl)-4-methoxy-3-nitrobenzamide (CID 107848390) is N-(6-iodohexyl)-4-methoxy-3-nitrobenzamide.
What is the SMILES notation for N-(6-iodohexyl)-4-methoxy-3-nitrobenzamide?
The canonical SMILES for N-(6-iodohexyl)-4-methoxy-3-nitrobenzamide is COc1ccc(C(=O)NCCCCCCI)cc1[N+](=O)[O-].
What is the InChIKey of N-(6-iodohexyl)-4-methoxy-3-nitrobenzamide?
The InChIKey is YFKQTMORESKIBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19IN2O4/c1-21-13-7-6-11(10-12(13)17(19)20)14(18)16-9-5-3-2-4-8-15/h6-7,10H,2-5,8-9H2,1H3,(H,16,18).
What are the key properties of N-(6-iodohexyl)-4-methoxy-3-nitrobenzamide?
N-(6-iodohexyl)-4-methoxy-3-nitrobenzamide has a molecular weight of 406.22 g/mol, XLogP of 3.33, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-iodohexyl)-4-methoxy-3-nitrobenzamide is sourced from PubChem (CID 107848390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).