2-chloro-N-(1-chloro-4,4-dimethylpentan-3-yl)-6-nitrobenzamide

C14H18Cl2N2O3 — CID 106355847

IUPAC2-chloro-N-(1-chloro-4,4-dimethylpentan-3-yl)-6-nitrobenzamide
SMILESCC(C)(C)C(CCCl)NC(=O)c1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H18Cl2N2O3/c1-14(2,3)11(7-8-15)17-13(19)12-9(16)5-4-6-10(12)18(20)21/h4-6,11H,7-8H2,1-3H3,(H,17,19)
InChIKeyGYUJAZXHOWUZOC-UHFFFAOYSA-N
MW333.22 g/mol
LogP4.02
Rot. Bonds5

About 2-chloro-N-(1-chloro-4,4-dimethylpentan-3-yl)-6-nitrobenzamide

2-chloro-N-(1-chloro-4,4-dimethylpentan-3-yl)-6-nitrobenzamide (PubChem CID 106355847) has the molecular formula C14H18Cl2N2O3 and a molecular weight of 333.22 g/mol. Its IUPAC name is 2-chloro-N-(1-chloro-4,4-dimethylpentan-3-yl)-6-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-(1-chloro-4,4-dimethylpentan-3-yl)-6-nitrobenzamide
PubChem CID106355847
Molecular FormulaC14H18Cl2N2O3
Molecular Weight333.22 g/mol
Exact Mass332.07
IUPAC Name2-chloro-N-(1-chloro-4,4-dimethylpentan-3-yl)-6-nitrobenzamide
SMILESCC(C)(C)C(CCCl)NC(=O)c1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H18Cl2N2O3/c1-14(2,3)11(7-8-15)17-13(19)12-9(16)5-4-6-10(12)18(20)21/h4-6,11H,7-8H2,1-3H3,(H,17,19)
InChIKeyGYUJAZXHOWUZOC-UHFFFAOYSA-N
XLogP4.02
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.22
LogP ≤ 54.02
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

(2S)-2-[(2-chloro-6-nitrobenzoyl)amino]-3,3-dimethylbutanoic acid
CID 63659637
N-(4-bromopentan-2-yl)-2-chloro-6-nitrobenzamide
CID 113376788
2,3-dichloro-N-(1-chloro-4,4-dimethylpentan-3-yl)benzamide
CID 114177852
2-[(2-chloro-6-nitrobenzoyl)amino]butanoic acid
CID 63658185
4-[(2-chloro-6-nitrobenzoyl)amino]-4-methylpentanoic acid
CID 63660344
2-chloro-N-[1-chloro-2-(chloromethyl)butan-2-yl]-6-nitrobenzamide
CID 107867433
N-(3-bromo-2-methylpropyl)-2-chloro-6-nitrobenzamide
CID 113275303
3-chloro-N-(1-chloro-4,4-dimethylpentan-3-yl)-5-nitrobenzamide
CID 106355593
N-(1-chloro-4,4-dimethylpentan-3-yl)-2-methyl-5-nitrobenzamide
CID 106355623
2-chloro-N-(2-methylprop-2-enyl)-6-nitrobenzamide
CID 114618707
N-[2-[(1-amino-2-methylpropan-2-yl)amino]-2-oxoethyl]-2-chloro-6-nitrobenzamide
CID 119523735
2-chloro-N-(5-hydroxy-4-methylpentyl)-6-nitrobenzamide
CID 106155607

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(1-chloro-4,4-dimethylpentan-3-yl)-6-nitrobenzamide?
The IUPAC name of 2-chloro-N-(1-chloro-4,4-dimethylpentan-3-yl)-6-nitrobenzamide (CID 106355847) is 2-chloro-N-(1-chloro-4,4-dimethylpentan-3-yl)-6-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-(1-chloro-4,4-dimethylpentan-3-yl)-6-nitrobenzamide?
The canonical SMILES for 2-chloro-N-(1-chloro-4,4-dimethylpentan-3-yl)-6-nitrobenzamide is CC(C)(C)C(CCCl)NC(=O)c1c(Cl)cccc1[N+](=O)[O-].
What is the InChIKey of 2-chloro-N-(1-chloro-4,4-dimethylpentan-3-yl)-6-nitrobenzamide?
The InChIKey is GYUJAZXHOWUZOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl2N2O3/c1-14(2,3)11(7-8-15)17-13(19)12-9(16)5-4-6-10(12)18(20)21/h4-6,11H,7-8H2,1-3H3,(H,17,19).
What are the key properties of 2-chloro-N-(1-chloro-4,4-dimethylpentan-3-yl)-6-nitrobenzamide?
2-chloro-N-(1-chloro-4,4-dimethylpentan-3-yl)-6-nitrobenzamide has a molecular weight of 333.22 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(1-chloro-4,4-dimethylpentan-3-yl)-6-nitrobenzamide is sourced from PubChem (CID 106355847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).