2-chloro-N-(6-hydroxyhexyl)-4-nitrobenzamide

C13H17ClN2O4 — CID 103919226

IUPAC2-chloro-N-(6-hydroxyhexyl)-4-nitrobenzamide
SMILESO=C(NCCCCCCO)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C13H17ClN2O4/c14-12-9-10(16(19)20)5-6-11(12)13(18)15-7-3-1-2-4-8-17/h5-6,9,17H,1-4,7-8H2,(H,15,18)
InChIKeyDZGUGJKLWCSQST-UHFFFAOYSA-N
MW300.74 g/mol
LogP2.53
Rot. Bonds8

About 2-chloro-N-(6-hydroxyhexyl)-4-nitrobenzamide

2-chloro-N-(6-hydroxyhexyl)-4-nitrobenzamide (PubChem CID 103919226) has the molecular formula C13H17ClN2O4 and a molecular weight of 300.74 g/mol. Its IUPAC name is 2-chloro-N-(6-hydroxyhexyl)-4-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-(6-hydroxyhexyl)-4-nitrobenzamide
PubChem CID103919226
Molecular FormulaC13H17ClN2O4
Molecular Weight300.74 g/mol
Exact Mass300.09
IUPAC Name2-chloro-N-(6-hydroxyhexyl)-4-nitrobenzamide
SMILESO=C(NCCCCCCO)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C13H17ClN2O4/c14-12-9-10(16(19)20)5-6-11(12)13(18)15-7-3-1-2-4-8-17/h5-6,9,17H,1-4,7-8H2,(H,15,18)
InChIKeyDZGUGJKLWCSQST-UHFFFAOYSA-N
XLogP2.53
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.74
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-aminopropyl)-2-chloro-4-nitrobenzamide;hydrochloride
CID 119405869
2-fluoro-N-(5-hydroxypentyl)-4-nitrobenzamide
CID 107318410
N-(6-hydroxyhexyl)-2-iodo-5-nitrobenzamide
CID 103919166
N-[2-(carbamoylamino)ethyl]-2-chloro-4-nitrobenzamide
CID 78993882
2-chloro-N-[2-(methylamino)ethyl]-4-nitrobenzamide
CID 119501030
2-chloro-N-(4-hydroxypentyl)-4-nitrobenzamide
CID 107300065
2-chloro-N-[3-[(2-chloro-5-nitrobenzoyl)amino]propyl]-5-nitrobenzamide
CID 4119729
2-chloro-N-(2-hydroxyethyl)-5-nitrobenzamide
CID 2213152
2-chloro-N-(3,3-dimethylbutyl)-4-nitrobenzamide
CID 34710035
2-chloro-N-(3-methylbutyl)-4-nitrobenzamide
CID 874406
2-chloro-N-heptyl-5-nitrobenzamide
CID 5111149
4-bromo-2-chloro-N-(5-hydroxypentyl)benzamide
CID 107319112

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(6-hydroxyhexyl)-4-nitrobenzamide?
The IUPAC name of 2-chloro-N-(6-hydroxyhexyl)-4-nitrobenzamide (CID 103919226) is 2-chloro-N-(6-hydroxyhexyl)-4-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-(6-hydroxyhexyl)-4-nitrobenzamide?
The canonical SMILES for 2-chloro-N-(6-hydroxyhexyl)-4-nitrobenzamide is O=C(NCCCCCCO)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-chloro-N-(6-hydroxyhexyl)-4-nitrobenzamide?
The InChIKey is DZGUGJKLWCSQST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O4/c14-12-9-10(16(19)20)5-6-11(12)13(18)15-7-3-1-2-4-8-17/h5-6,9,17H,1-4,7-8H2,(H,15,18).
What are the key properties of 2-chloro-N-(6-hydroxyhexyl)-4-nitrobenzamide?
2-chloro-N-(6-hydroxyhexyl)-4-nitrobenzamide has a molecular weight of 300.74 g/mol, XLogP of 2.53, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(6-hydroxyhexyl)-4-nitrobenzamide is sourced from PubChem (CID 103919226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).