5-chloro-2-nitro-N-(2,2,3-trimethylbutyl)benzamide

C14H19ClN2O3 — CID 102610522

IUPAC5-chloro-2-nitro-N-(2,2,3-trimethylbutyl)benzamide
SMILESCC(C)C(C)(C)CNC(=O)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H19ClN2O3/c1-9(2)14(3,4)8-16-13(18)11-7-10(15)5-6-12(11)17(19)20/h5-7,9H,8H2,1-4H3,(H,16,18)
InChIKeyDFAFXKGVAZNCOY-UHFFFAOYSA-N
MW298.77 g/mol
LogP3.66
Rot. Bonds5

About 5-chloro-2-nitro-N-(2,2,3-trimethylbutyl)benzamide

5-chloro-2-nitro-N-(2,2,3-trimethylbutyl)benzamide (PubChem CID 102610522) has the molecular formula C14H19ClN2O3 and a molecular weight of 298.77 g/mol. Its IUPAC name is 5-chloro-2-nitro-N-(2,2,3-trimethylbutyl)benzamide.

Molecular Properties

Compound Name5-chloro-2-nitro-N-(2,2,3-trimethylbutyl)benzamide
PubChem CID102610522
Molecular FormulaC14H19ClN2O3
Molecular Weight298.77 g/mol
Exact Mass298.11
IUPAC Name5-chloro-2-nitro-N-(2,2,3-trimethylbutyl)benzamide
SMILESCC(C)C(C)(C)CNC(=O)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H19ClN2O3/c1-9(2)14(3,4)8-16-13(18)11-7-10(15)5-6-12(11)17(19)20/h5-7,9H,8H2,1-4H3,(H,16,18)
InChIKeyDFAFXKGVAZNCOY-UHFFFAOYSA-N
XLogP3.66
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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CID 65107531
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tert-butyl 2-[(5-chloro-2-nitrobenzoyl)amino]acetate
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5-chloro-N-ethyl-2-nitrobenzamide
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5-chloro-N-(3-chlorobutyl)-2-nitrobenzamide
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5-[(5-chloro-2-nitrobenzoyl)amino]-2-methylpentanoic acid
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5-chloro-N-[2-(methylamino)ethyl]-2-nitrobenzamide
CID 55101050
5-chloro-N-(3-chloropentyl)-2-nitrobenzamide
CID 113497920
5-chloro-N-decyl-2-nitrobenzamide
CID 4113586
5-chloro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)-2-nitrobenzamide
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5-chloro-N-[3-(2-methylpropoxy)propyl]-2-nitrobenzamide
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N-acetyl-5-chloro-2-nitrobenzamide
CID 61216177

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-nitro-N-(2,2,3-trimethylbutyl)benzamide?
The IUPAC name of 5-chloro-2-nitro-N-(2,2,3-trimethylbutyl)benzamide (CID 102610522) is 5-chloro-2-nitro-N-(2,2,3-trimethylbutyl)benzamide.
What is the SMILES notation for 5-chloro-2-nitro-N-(2,2,3-trimethylbutyl)benzamide?
The canonical SMILES for 5-chloro-2-nitro-N-(2,2,3-trimethylbutyl)benzamide is CC(C)C(C)(C)CNC(=O)c1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 5-chloro-2-nitro-N-(2,2,3-trimethylbutyl)benzamide?
The InChIKey is DFAFXKGVAZNCOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O3/c1-9(2)14(3,4)8-16-13(18)11-7-10(15)5-6-12(11)17(19)20/h5-7,9H,8H2,1-4H3,(H,16,18).
What are the key properties of 5-chloro-2-nitro-N-(2,2,3-trimethylbutyl)benzamide?
5-chloro-2-nitro-N-(2,2,3-trimethylbutyl)benzamide has a molecular weight of 298.77 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-nitro-N-(2,2,3-trimethylbutyl)benzamide is sourced from PubChem (CID 102610522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).