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

C15H21ClN2O3 — CID 106355623

IUPACN-(1-chloro-4,4-dimethylpentan-3-yl)-2-methyl-5-nitrobenzamide
SMILESCc1ccc([N+](=O)[O-])cc1C(=O)NC(CCCl)C(C)(C)C
InChIInChI=1S/C15H21ClN2O3/c1-10-5-6-11(18(20)21)9-12(10)14(19)17-13(7-8-16)15(2,3)4/h5-6,9,13H,7-8H2,1-4H3,(H,17,19)
InChIKeyABKQIXNZZYZQLL-UHFFFAOYSA-N
MW312.80 g/mol
LogP3.68
Rot. Bonds5

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

N-(1-chloro-4,4-dimethylpentan-3-yl)-2-methyl-5-nitrobenzamide (PubChem CID 106355623) has the molecular formula C15H21ClN2O3 and a molecular weight of 312.80 g/mol. Its IUPAC name is N-(1-chloro-4,4-dimethylpentan-3-yl)-2-methyl-5-nitrobenzamide.

Molecular Properties

Compound NameN-(1-chloro-4,4-dimethylpentan-3-yl)-2-methyl-5-nitrobenzamide
PubChem CID106355623
Molecular FormulaC15H21ClN2O3
Molecular Weight312.80 g/mol
Exact Mass312.12
IUPAC NameN-(1-chloro-4,4-dimethylpentan-3-yl)-2-methyl-5-nitrobenzamide
SMILESCc1ccc([N+](=O)[O-])cc1C(=O)NC(CCCl)C(C)(C)C
InChIInChI=1S/C15H21ClN2O3/c1-10-5-6-11(18(20)21)9-12(10)14(19)17-13(7-8-16)15(2,3)4/h5-6,9,13H,7-8H2,1-4H3,(H,17,19)
InChIKeyABKQIXNZZYZQLL-UHFFFAOYSA-N
XLogP3.68
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 53.68
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

3-chloro-N-(1-chloro-4,4-dimethylpentan-3-yl)-5-nitrobenzamide
CID 106355593
N-(3-hydroxy-2,2,4-trimethylpentyl)-2-methyl-5-nitrobenzamide
CID 109380854
N-(5-chloro-4-methylpentyl)-2-methyl-5-nitrobenzamide
CID 106156713
2-[(2-methyl-5-nitrobenzoyl)amino]propanoic acid
CID 61292265
N-[(2S)-1-aminopropan-2-yl]-2-methyl-5-nitrobenzamide;hydrochloride
CID 120509207
3-hydroxy-2-[(2-methyl-5-nitrobenzoyl)amino]propanoic acid
CID 61289814
N-(2-chloropropyl)-2-methyl-5-nitrobenzamide
CID 114296579
N-(4-bromo-1-methoxybutan-2-yl)-2-methyl-5-nitrobenzamide
CID 106156043
2-chloro-N-(1-chloro-4,4-dimethylpentan-3-yl)-6-nitrobenzamide
CID 106355847
5-chloro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)-2-nitrobenzamide
CID 106349358
N-(2-aminopropyl)-2-methyl-5-nitrobenzamide
CID 63732523
N-(4-bromopentyl)-2-methyl-5-nitrobenzamide
CID 106130549

Frequently Asked Questions

What is the IUPAC name of N-(1-chloro-4,4-dimethylpentan-3-yl)-2-methyl-5-nitrobenzamide?
The IUPAC name of N-(1-chloro-4,4-dimethylpentan-3-yl)-2-methyl-5-nitrobenzamide (CID 106355623) is N-(1-chloro-4,4-dimethylpentan-3-yl)-2-methyl-5-nitrobenzamide.
What is the SMILES notation for N-(1-chloro-4,4-dimethylpentan-3-yl)-2-methyl-5-nitrobenzamide?
The canonical SMILES for N-(1-chloro-4,4-dimethylpentan-3-yl)-2-methyl-5-nitrobenzamide is Cc1ccc([N+](=O)[O-])cc1C(=O)NC(CCCl)C(C)(C)C.
What is the InChIKey of N-(1-chloro-4,4-dimethylpentan-3-yl)-2-methyl-5-nitrobenzamide?
The InChIKey is ABKQIXNZZYZQLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O3/c1-10-5-6-11(18(20)21)9-12(10)14(19)17-13(7-8-16)15(2,3)4/h5-6,9,13H,7-8H2,1-4H3,(H,17,19).
What are the key properties of N-(1-chloro-4,4-dimethylpentan-3-yl)-2-methyl-5-nitrobenzamide?
N-(1-chloro-4,4-dimethylpentan-3-yl)-2-methyl-5-nitrobenzamide has a molecular weight of 312.80 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloro-4,4-dimethylpentan-3-yl)-2-methyl-5-nitrobenzamide is sourced from PubChem (CID 106355623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).