N-butyl-3-chloro-N-(2-hydroxyethyl)-2-nitrobenzamide

C13H17ClN2O4 — CID 115541108

IUPACN-butyl-3-chloro-N-(2-hydroxyethyl)-2-nitrobenzamide
SMILESCCCCN(CCO)C(=O)c1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C13H17ClN2O4/c1-2-3-7-15(8-9-17)13(18)10-5-4-6-11(14)12(10)16(19)20/h4-6,17H,2-3,7-9H2,1H3
InChIKeyAFYNQLGBKLOVIR-UHFFFAOYSA-N
MW300.74 g/mol
LogP2.48
Rot. Bonds7

About N-butyl-3-chloro-N-(2-hydroxyethyl)-2-nitrobenzamide

N-butyl-3-chloro-N-(2-hydroxyethyl)-2-nitrobenzamide (PubChem CID 115541108) has the molecular formula C13H17ClN2O4 and a molecular weight of 300.74 g/mol. Its IUPAC name is N-butyl-3-chloro-N-(2-hydroxyethyl)-2-nitrobenzamide.

Molecular Properties

Compound NameN-butyl-3-chloro-N-(2-hydroxyethyl)-2-nitrobenzamide
PubChem CID115541108
Molecular FormulaC13H17ClN2O4
Molecular Weight300.74 g/mol
Exact Mass300.09
IUPAC NameN-butyl-3-chloro-N-(2-hydroxyethyl)-2-nitrobenzamide
SMILESCCCCN(CCO)C(=O)c1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C13H17ClN2O4/c1-2-3-7-15(8-9-17)13(18)10-5-4-6-11(14)12(10)16(19)20/h4-6,17H,2-3,7-9H2,1H3
InChIKeyAFYNQLGBKLOVIR-UHFFFAOYSA-N
XLogP2.48
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.74
LogP ≤ 52.48
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-bromo-N-butyl-2-chloro-N-(2-hydroxyethyl)benzamide
CID 113365401
N-butyl-2-chloro-N-(2-hydroxyethyl)pyridine-3-carboxamide
CID 60742751
N-butyl-2-chloro-N-ethylbenzamide
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2-chloro-N-(2-hydroxyethyl)-5-nitro-N-propylbenzamide
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3-chloro-N-ethyl-N-(furan-2-ylmethyl)-2-nitrobenzamide
CID 79832071
hexyl 3-chloro-2-nitrobenzoate
CID 113333624
N-(2-amino-2-oxoethyl)-3-chloro-N-(2-methylpropyl)-2-nitrobenzamide
CID 115541100
N-butyl-3-chloro-N-(2-chloroethyl)-2-fluorobenzamide
CID 81262386
3-chloro-N-(2-cyanoethyl)-N-methyl-2-nitrobenzamide
CID 79831962
2-chloro-N,N-dihexyl-4-nitrobenzamide
CID 4082207
3-chloro-N-(3-methoxypropyl)-2-nitrobenzamide
CID 79820999
N-butyl-2-chloro-N-ethyl-4-nitrobenzamide
CID 2290302

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-chloro-N-(2-hydroxyethyl)-2-nitrobenzamide?
The IUPAC name of N-butyl-3-chloro-N-(2-hydroxyethyl)-2-nitrobenzamide (CID 115541108) is N-butyl-3-chloro-N-(2-hydroxyethyl)-2-nitrobenzamide.
What is the SMILES notation for N-butyl-3-chloro-N-(2-hydroxyethyl)-2-nitrobenzamide?
The canonical SMILES for N-butyl-3-chloro-N-(2-hydroxyethyl)-2-nitrobenzamide is CCCCN(CCO)C(=O)c1cccc(Cl)c1[N+](=O)[O-].
What is the InChIKey of N-butyl-3-chloro-N-(2-hydroxyethyl)-2-nitrobenzamide?
The InChIKey is AFYNQLGBKLOVIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O4/c1-2-3-7-15(8-9-17)13(18)10-5-4-6-11(14)12(10)16(19)20/h4-6,17H,2-3,7-9H2,1H3.
What are the key properties of N-butyl-3-chloro-N-(2-hydroxyethyl)-2-nitrobenzamide?
N-butyl-3-chloro-N-(2-hydroxyethyl)-2-nitrobenzamide has a molecular weight of 300.74 g/mol, XLogP of 2.48, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-chloro-N-(2-hydroxyethyl)-2-nitrobenzamide is sourced from PubChem (CID 115541108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).