N-(1-chloro-3-methylpentan-3-yl)-3-methyl-4-nitrobenzamide

C14H19ClN2O3 — CID 106168375

IUPACN-(1-chloro-3-methylpentan-3-yl)-3-methyl-4-nitrobenzamide
SMILESCCC(C)(CCCl)NC(=O)c1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C14H19ClN2O3/c1-4-14(3,7-8-15)16-13(18)11-5-6-12(17(19)20)10(2)9-11/h5-6,9H,4,7-8H2,1-3H3,(H,16,18)
InChIKeyCQPXWGZJILVCBO-UHFFFAOYSA-N
MW298.77 g/mol
LogP3.43
Rot. Bonds6

About N-(1-chloro-3-methylpentan-3-yl)-3-methyl-4-nitrobenzamide

N-(1-chloro-3-methylpentan-3-yl)-3-methyl-4-nitrobenzamide (PubChem CID 106168375) has the molecular formula C14H19ClN2O3 and a molecular weight of 298.77 g/mol. Its IUPAC name is N-(1-chloro-3-methylpentan-3-yl)-3-methyl-4-nitrobenzamide.

Molecular Properties

Compound NameN-(1-chloro-3-methylpentan-3-yl)-3-methyl-4-nitrobenzamide
PubChem CID106168375
Molecular FormulaC14H19ClN2O3
Molecular Weight298.77 g/mol
Exact Mass298.11
IUPAC NameN-(1-chloro-3-methylpentan-3-yl)-3-methyl-4-nitrobenzamide
SMILESCCC(C)(CCCl)NC(=O)c1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C14H19ClN2O3/c1-4-14(3,7-8-15)16-13(18)11-5-6-12(17(19)20)10(2)9-11/h5-6,9H,4,7-8H2,1-3H3,(H,16,18)
InChIKeyCQPXWGZJILVCBO-UHFFFAOYSA-N
XLogP3.43
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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-ethylpent-1-yn-3-yl)-3-methyl-4-nitrobenzamide
CID 18165891
N-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-methyl-4-nitrobenzamide
CID 103895543
N-(1-chlorobutan-2-yl)-3-methyl-4-nitrobenzamide
CID 113271149
N-(2-hydroxy-2-methylbutyl)-3-methyl-4-nitrobenzamide
CID 65114393
N-(1-chloro-3-methylpentan-3-yl)-3-fluoro-5-methylbenzamide
CID 106168756
N-(3-hydroxy-2-methylbutan-2-yl)-3-methyl-4-nitrobenzamide
CID 115884620
N-(2-hydroxy-3-methoxy-2-methylpropyl)-3-methyl-4-nitrobenzamide
CID 90500968
N-(2-amino-2-methylpropyl)-3-methyl-4-nitrobenzamide;hydrochloride
CID 119628423
3-chloro-1-(3-methyl-4-nitrophenyl)propan-1-one
CID 134628673
N-(1-chloro-3-methylpentan-3-yl)-1-methyl-2-oxopyridine-4-carboxamide
CID 106168152
1-(1-hydroxy-3-methylpentan-3-yl)-3-(3-methyl-4-nitrophenyl)urea
CID 91648756
2-[(3-methyl-4-nitrobenzoyl)amino]acetate
CID 2404866

Frequently Asked Questions

What is the IUPAC name of N-(1-chloro-3-methylpentan-3-yl)-3-methyl-4-nitrobenzamide?
The IUPAC name of N-(1-chloro-3-methylpentan-3-yl)-3-methyl-4-nitrobenzamide (CID 106168375) is N-(1-chloro-3-methylpentan-3-yl)-3-methyl-4-nitrobenzamide.
What is the SMILES notation for N-(1-chloro-3-methylpentan-3-yl)-3-methyl-4-nitrobenzamide?
The canonical SMILES for N-(1-chloro-3-methylpentan-3-yl)-3-methyl-4-nitrobenzamide is CCC(C)(CCCl)NC(=O)c1ccc([N+](=O)[O-])c(C)c1.
What is the InChIKey of N-(1-chloro-3-methylpentan-3-yl)-3-methyl-4-nitrobenzamide?
The InChIKey is CQPXWGZJILVCBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O3/c1-4-14(3,7-8-15)16-13(18)11-5-6-12(17(19)20)10(2)9-11/h5-6,9H,4,7-8H2,1-3H3,(H,16,18).
What are the key properties of N-(1-chloro-3-methylpentan-3-yl)-3-methyl-4-nitrobenzamide?
N-(1-chloro-3-methylpentan-3-yl)-3-methyl-4-nitrobenzamide has a molecular weight of 298.77 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloro-3-methylpentan-3-yl)-3-methyl-4-nitrobenzamide is sourced from PubChem (CID 106168375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).