5-chloro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)-2-nitrobenzamide

C14H19ClN2O4 — CID 106349358

IUPAC5-chloro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)-2-nitrobenzamide
SMILESCC(C)(C)C(CCO)NC(=O)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H19ClN2O4/c1-14(2,3)12(6-7-18)16-13(19)10-8-9(15)4-5-11(10)17(20)21/h4-5,8,12,18H,6-7H2,1-3H3,(H,16,19)
InChIKeyQIGCHLHNYPDWGZ-UHFFFAOYSA-N
MW314.77 g/mol
LogP2.78
Rot. Bonds5

About 5-chloro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)-2-nitrobenzamide

5-chloro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)-2-nitrobenzamide (PubChem CID 106349358) has the molecular formula C14H19ClN2O4 and a molecular weight of 314.77 g/mol. Its IUPAC name is 5-chloro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)-2-nitrobenzamide.

Molecular Properties

Compound Name5-chloro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)-2-nitrobenzamide
PubChem CID106349358
Molecular FormulaC14H19ClN2O4
Molecular Weight314.77 g/mol
Exact Mass314.10
IUPAC Name5-chloro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)-2-nitrobenzamide
SMILESCC(C)(C)C(CCO)NC(=O)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H19ClN2O4/c1-14(2,3)12(6-7-18)16-13(19)10-8-9(15)4-5-11(10)17(20)21/h4-5,8,12,18H,6-7H2,1-3H3,(H,16,19)
InChIKeyQIGCHLHNYPDWGZ-UHFFFAOYSA-N
XLogP2.78
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 52.78
H-Bond Donors ≤ 52
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

5-fluoro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)-2-nitrobenzamide
CID 106349369
5-chloro-2-fluoro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzamide
CID 103941089
4-chloro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzamide
CID 103941003
5-chloro-N-(4-methylsulfanylbutan-2-yl)-2-nitrobenzamide
CID 115636168
5-chloro-N-(2-hydroxy-2-methylpropyl)-2-nitrobenzamide
CID 65107531
5-chloro-2-nitro-N-(2,2,3-trimethylbutyl)benzamide
CID 102610522
5-chloro-2-nitro-N-[(2R)-4-phenylbutan-2-yl]benzamide
CID 844836
2-[(5-chloro-2-nitrobenzoyl)amino]hexanoic acid
CID 43386973
N-but-3-en-2-yl-5-chloro-2-nitrobenzamide
CID 115692165
5-chloro-N-ethyl-2-nitrobenzamide
CID 3463536
4-amino-2-[(5-chloro-2-nitrobenzoyl)amino]-4-oxobutanoic acid
CID 43216991
5-chloro-N-(3-chlorobutyl)-2-nitrobenzamide
CID 113272743

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)-2-nitrobenzamide?
The IUPAC name of 5-chloro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)-2-nitrobenzamide (CID 106349358) is 5-chloro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)-2-nitrobenzamide.
What is the SMILES notation for 5-chloro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)-2-nitrobenzamide?
The canonical SMILES for 5-chloro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)-2-nitrobenzamide is CC(C)(C)C(CCO)NC(=O)c1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 5-chloro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)-2-nitrobenzamide?
The InChIKey is QIGCHLHNYPDWGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O4/c1-14(2,3)12(6-7-18)16-13(19)10-8-9(15)4-5-11(10)17(20)21/h4-5,8,12,18H,6-7H2,1-3H3,(H,16,19).
What are the key properties of 5-chloro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)-2-nitrobenzamide?
5-chloro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)-2-nitrobenzamide has a molecular weight of 314.77 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)-2-nitrobenzamide is sourced from PubChem (CID 106349358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).