3-chloro-N-(6-iodohexyl)-5-nitrobenzamide

C13H16ClIN2O3 — CID 107848545

IUPAC3-chloro-N-(6-iodohexyl)-5-nitrobenzamide
SMILESO=C(NCCCCCCI)c1cc(Cl)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H16ClIN2O3/c14-11-7-10(8-12(9-11)17(19)20)13(18)16-6-4-2-1-3-5-15/h7-9H,1-6H2,(H,16,18)
InChIKeyYCIHNDANTFQWMR-UHFFFAOYSA-N
MW410.64 g/mol
LogP3.97
Rot. Bonds8

About 3-chloro-N-(6-iodohexyl)-5-nitrobenzamide

3-chloro-N-(6-iodohexyl)-5-nitrobenzamide (PubChem CID 107848545) has the molecular formula C13H16ClIN2O3 and a molecular weight of 410.64 g/mol. Its IUPAC name is 3-chloro-N-(6-iodohexyl)-5-nitrobenzamide.

Molecular Properties

Compound Name3-chloro-N-(6-iodohexyl)-5-nitrobenzamide
PubChem CID107848545
Molecular FormulaC13H16ClIN2O3
Molecular Weight410.64 g/mol
Exact Mass409.99
IUPAC Name3-chloro-N-(6-iodohexyl)-5-nitrobenzamide
SMILESO=C(NCCCCCCI)c1cc(Cl)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H16ClIN2O3/c14-11-7-10(8-12(9-11)17(19)20)13(18)16-6-4-2-1-3-5-15/h7-9H,1-6H2,(H,16,18)
InChIKeyYCIHNDANTFQWMR-UHFFFAOYSA-N
XLogP3.97
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.64
LogP ≤ 53.97
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-[8-[(3,5-dinitrobenzoyl)amino]octyl]-3,5-dinitrobenzamide
CID 4596200
N-[3-[(3,5-dinitrobenzoyl)amino]propyl]-3,5-dinitrobenzamide
CID 4148153
3-chloro-N-(4-hydroxypentyl)-5-nitrobenzamide
CID 107300573
N-(4-bromopentyl)-3-chloro-5-nitrobenzamide
CID 106130448
N-[3-(2-bromoethoxy)propyl]-3-chloro-5-nitrobenzamide
CID 106307204
N-dodecyl-3,5-dinitrobenzamide
CID 3416063
3,5-dinitro-N-undecylbenzamide
CID 5056221
ethyl 4-[(3-chloro-5-nitrobenzoyl)amino]butanoate
CID 78993945
N-[2-[(3,5-dinitrobenzoyl)amino]ethyl]-3,5-dinitrobenzamide
CID 4600343
N-(3-aminobutyl)-3-chloro-5-nitrobenzamide
CID 81479249
3-chloro-N-(2-hydroxy-2-methylpropyl)-5-nitrobenzamide
CID 79039040
(2S)-3-[(3-chloro-5-nitrobenzoyl)amino]-2-hydroxypropanoic acid
CID 114006492

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(6-iodohexyl)-5-nitrobenzamide?
The IUPAC name of 3-chloro-N-(6-iodohexyl)-5-nitrobenzamide (CID 107848545) is 3-chloro-N-(6-iodohexyl)-5-nitrobenzamide.
What is the SMILES notation for 3-chloro-N-(6-iodohexyl)-5-nitrobenzamide?
The canonical SMILES for 3-chloro-N-(6-iodohexyl)-5-nitrobenzamide is O=C(NCCCCCCI)c1cc(Cl)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-chloro-N-(6-iodohexyl)-5-nitrobenzamide?
The InChIKey is YCIHNDANTFQWMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClIN2O3/c14-11-7-10(8-12(9-11)17(19)20)13(18)16-6-4-2-1-3-5-15/h7-9H,1-6H2,(H,16,18).
What are the key properties of 3-chloro-N-(6-iodohexyl)-5-nitrobenzamide?
3-chloro-N-(6-iodohexyl)-5-nitrobenzamide has a molecular weight of 410.64 g/mol, XLogP of 3.97, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(6-iodohexyl)-5-nitrobenzamide is sourced from PubChem (CID 107848545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).