4-chloro-N-(3-hydroxybutyl)-N-methyl-2-nitrobenzamide

C12H15ClN2O4 — CID 111695702

IUPAC4-chloro-N-(3-hydroxybutyl)-N-methyl-2-nitrobenzamide
SMILESCC(O)CCN(C)C(=O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15ClN2O4/c1-8(16)5-6-14(2)12(17)10-4-3-9(13)7-11(10)15(18)19/h3-4,7-8,16H,5-6H2,1-2H3
InChIKeyYFEOXDWMUTVZBJ-UHFFFAOYSA-N
MW286.71 g/mol
LogP2.09
Rot. Bonds5

About 4-chloro-N-(3-hydroxybutyl)-N-methyl-2-nitrobenzamide

4-chloro-N-(3-hydroxybutyl)-N-methyl-2-nitrobenzamide (PubChem CID 111695702) has the molecular formula C12H15ClN2O4 and a molecular weight of 286.71 g/mol. Its IUPAC name is 4-chloro-N-(3-hydroxybutyl)-N-methyl-2-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-(3-hydroxybutyl)-N-methyl-2-nitrobenzamide
PubChem CID111695702
Molecular FormulaC12H15ClN2O4
Molecular Weight286.71 g/mol
Exact Mass286.07
IUPAC Name4-chloro-N-(3-hydroxybutyl)-N-methyl-2-nitrobenzamide
SMILESCC(O)CCN(C)C(=O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15ClN2O4/c1-8(16)5-6-14(2)12(17)10-4-3-9(13)7-11(10)15(18)19/h3-4,7-8,16H,5-6H2,1-2H3
InChIKeyYFEOXDWMUTVZBJ-UHFFFAOYSA-N
XLogP2.09
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.71
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(4-chloro-2-nitrobenzoyl)-methylamino]propanoic acid
CID 60989625
5-chloro-N-methyl-N-(3-methylbutyl)-2-nitrobenzamide
CID 60741147
4-chloro-N-(5-chloropentyl)-N-methyl-2-nitrobenzamide
CID 107205659
4-chloro-N-(2-cyanopropyl)-N-methyl-2-nitrobenzamide
CID 47286169
N-(3-amino-4-methylpentyl)-5-chloro-N-methyl-2-nitrobenzamide
CID 81487192
4-chloro-2-ethoxy-N-(3-hydroxybutyl)-N-methylbenzamide
CID 110007455
4-chloro-N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-2-nitrobenzamide
CID 9107688
5-chloro-N-methyl-2-nitro-N-propylbenzamide
CID 43271301
N-(3-amino-2,2-dimethylpropyl)-4-chloro-N-methyl-2-nitrobenzamide;hydrochloride
CID 119653102
2-[(4-chloro-2-nitrobenzoyl)-(2-methylpropyl)amino]acetic acid
CID 63071854
4-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-nitrobenzamide
CID 18112157
4-chloro-N-(4-hydroxyphenyl)-N-methyl-2-nitrobenzamide
CID 28889464

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(3-hydroxybutyl)-N-methyl-2-nitrobenzamide?
The IUPAC name of 4-chloro-N-(3-hydroxybutyl)-N-methyl-2-nitrobenzamide (CID 111695702) is 4-chloro-N-(3-hydroxybutyl)-N-methyl-2-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-(3-hydroxybutyl)-N-methyl-2-nitrobenzamide?
The canonical SMILES for 4-chloro-N-(3-hydroxybutyl)-N-methyl-2-nitrobenzamide is CC(O)CCN(C)C(=O)c1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 4-chloro-N-(3-hydroxybutyl)-N-methyl-2-nitrobenzamide?
The InChIKey is YFEOXDWMUTVZBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O4/c1-8(16)5-6-14(2)12(17)10-4-3-9(13)7-11(10)15(18)19/h3-4,7-8,16H,5-6H2,1-2H3.
What are the key properties of 4-chloro-N-(3-hydroxybutyl)-N-methyl-2-nitrobenzamide?
4-chloro-N-(3-hydroxybutyl)-N-methyl-2-nitrobenzamide has a molecular weight of 286.71 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(3-hydroxybutyl)-N-methyl-2-nitrobenzamide is sourced from PubChem (CID 111695702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).