2-chloro-N-(4-hydroxybutyl)-3,5-dinitrobenzamide

C11H12ClN3O6 — CID 86048453

IUPAC2-chloro-N-(4-hydroxybutyl)-3,5-dinitrobenzamide
SMILESO=C(NCCCCO)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1Cl
InChIInChI=1S/C11H12ClN3O6/c12-10-8(11(17)13-3-1-2-4-16)5-7(14(18)19)6-9(10)15(20)21/h5-6,16H,1-4H2,(H,13,17)
InChIKeySHBHMBYECSANEJ-UHFFFAOYSA-N
MW317.69 g/mol
LogP1.66
Rot. Bonds7

About 2-chloro-N-(4-hydroxybutyl)-3,5-dinitrobenzamide

2-chloro-N-(4-hydroxybutyl)-3,5-dinitrobenzamide (PubChem CID 86048453) has the molecular formula C11H12ClN3O6 and a molecular weight of 317.69 g/mol. Its IUPAC name is 2-chloro-N-(4-hydroxybutyl)-3,5-dinitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-(4-hydroxybutyl)-3,5-dinitrobenzamide
PubChem CID86048453
Molecular FormulaC11H12ClN3O6
Molecular Weight317.69 g/mol
Exact Mass317.04
IUPAC Name2-chloro-N-(4-hydroxybutyl)-3,5-dinitrobenzamide
SMILESO=C(NCCCCO)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1Cl
InChIInChI=1S/C11H12ClN3O6/c12-10-8(11(17)13-3-1-2-4-16)5-7(14(18)19)6-9(10)15(20)21/h5-6,16H,1-4H2,(H,13,17)
InChIKeySHBHMBYECSANEJ-UHFFFAOYSA-N
XLogP1.66
TPSA135.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.69
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2-chloro-N-(2-hydroxyethyl)-3,5-dinitrobenzamide;ethane
CID 143639792
2-chloro-N-(6-hydroxyhexyl)-4-nitrobenzamide
CID 103919226
2-chloro-N-(3-hydroxypropyl)-3-nitrobenzamide
CID 112576310
N-(3-aminopropyl)-2,3-dichloro-5-nitrobenzamide
CID 107188563
2,3-dichloro-N-hex-5-ynyl-5-nitrobenzamide
CID 106211244
2-chloro-N-[2-(4-methoxyphenyl)ethyl]-3,5-dinitrobenzamide
CID 4633764
CID 89292199
CID 89292199
2-hydroxy-3,5-dinitro-N-octadecylbenzamide
CID 3809844
N-(6-hydroxyhexyl)-2-iodo-5-nitrobenzamide
CID 103919166
2,3-dichloro-N-(4-methylsulfanylbutyl)-5-nitrobenzamide
CID 107189461
2-[bis(2-bromoethyl)amino]-N-(3-hydroxypropyl)-3,5-dinitrobenzamide
CID 11397874
N-heptyl-2-methyl-3,5-dinitrobenzamide
CID 3808618

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(4-hydroxybutyl)-3,5-dinitrobenzamide?
The IUPAC name of 2-chloro-N-(4-hydroxybutyl)-3,5-dinitrobenzamide (CID 86048453) is 2-chloro-N-(4-hydroxybutyl)-3,5-dinitrobenzamide.
What is the SMILES notation for 2-chloro-N-(4-hydroxybutyl)-3,5-dinitrobenzamide?
The canonical SMILES for 2-chloro-N-(4-hydroxybutyl)-3,5-dinitrobenzamide is O=C(NCCCCO)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1Cl.
What is the InChIKey of 2-chloro-N-(4-hydroxybutyl)-3,5-dinitrobenzamide?
The InChIKey is SHBHMBYECSANEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O6/c12-10-8(11(17)13-3-1-2-4-16)5-7(14(18)19)6-9(10)15(20)21/h5-6,16H,1-4H2,(H,13,17).
What are the key properties of 2-chloro-N-(4-hydroxybutyl)-3,5-dinitrobenzamide?
2-chloro-N-(4-hydroxybutyl)-3,5-dinitrobenzamide has a molecular weight of 317.69 g/mol, XLogP of 1.66, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(4-hydroxybutyl)-3,5-dinitrobenzamide is sourced from PubChem (CID 86048453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).