3-chloro-N-(3-methylpentan-2-yl)-2-nitrobenzamide

C13H17ClN2O3 — CID 79832443

IUPAC3-chloro-N-(3-methylpentan-2-yl)-2-nitrobenzamide
SMILESCCC(C)C(C)NC(=O)c1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C13H17ClN2O3/c1-4-8(2)9(3)15-13(17)10-6-5-7-11(14)12(10)16(18)19/h5-9H,4H2,1-3H3,(H,15,17)
InChIKeyMNTMFPPUWRLKGA-UHFFFAOYSA-N
MW284.74 g/mol
LogP3.41
Rot. Bonds5

About 3-chloro-N-(3-methylpentan-2-yl)-2-nitrobenzamide

3-chloro-N-(3-methylpentan-2-yl)-2-nitrobenzamide (PubChem CID 79832443) has the molecular formula C13H17ClN2O3 and a molecular weight of 284.74 g/mol. Its IUPAC name is 3-chloro-N-(3-methylpentan-2-yl)-2-nitrobenzamide.

Molecular Properties

Compound Name3-chloro-N-(3-methylpentan-2-yl)-2-nitrobenzamide
PubChem CID79832443
Molecular FormulaC13H17ClN2O3
Molecular Weight284.74 g/mol
Exact Mass284.09
IUPAC Name3-chloro-N-(3-methylpentan-2-yl)-2-nitrobenzamide
SMILESCCC(C)C(C)NC(=O)c1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C13H17ClN2O3/c1-4-8(2)9(3)15-13(17)10-6-5-7-11(14)12(10)16(18)19/h5-9H,4H2,1-3H3,(H,15,17)
InChIKeyMNTMFPPUWRLKGA-UHFFFAOYSA-N
XLogP3.41
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 53.41
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

3-chloro-N-(3-ethylpentan-2-yl)-2-nitrobenzamide
CID 79840478
(2R)-2-[(3-chloro-2-nitrobenzoyl)amino]butanoic acid
CID 103804465
3-chloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-nitrobenzamide
CID 115541171
3-chloro-N-(1-hydroxy-4-methylpentan-3-yl)-2-nitrobenzamide
CID 103782440
3-chloro-N-(2-methylpropyl)-2-nitrobenzamide
CID 79821508
3-chloro-N-(1-methoxypentan-2-yl)-2-nitrobenzamide
CID 115541151
3-chloro-N-[1-(dimethylamino)-1-oxopropan-2-yl]-2-nitrobenzamide
CID 79831913
3-chloro-N-(3-ethyl-2-hydroxypentyl)-2-nitrobenzamide
CID 103739426
N-(1-aminohexan-2-yl)-3-chloro-2-nitrobenzamide;hydrochloride
CID 119666314
3-chloro-N-(2-methylbutan-2-yl)-2-nitrobenzamide
CID 79833351
3-chloro-N-(3-methylpentan-3-yl)-2-nitrobenzamide
CID 103738044
methyl 3-[(3-chloro-2-nitrobenzoyl)amino]-2-hydroxypropanoate
CID 103958033

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(3-methylpentan-2-yl)-2-nitrobenzamide?
The IUPAC name of 3-chloro-N-(3-methylpentan-2-yl)-2-nitrobenzamide (CID 79832443) is 3-chloro-N-(3-methylpentan-2-yl)-2-nitrobenzamide.
What is the SMILES notation for 3-chloro-N-(3-methylpentan-2-yl)-2-nitrobenzamide?
The canonical SMILES for 3-chloro-N-(3-methylpentan-2-yl)-2-nitrobenzamide is CCC(C)C(C)NC(=O)c1cccc(Cl)c1[N+](=O)[O-].
What is the InChIKey of 3-chloro-N-(3-methylpentan-2-yl)-2-nitrobenzamide?
The InChIKey is MNTMFPPUWRLKGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3/c1-4-8(2)9(3)15-13(17)10-6-5-7-11(14)12(10)16(18)19/h5-9H,4H2,1-3H3,(H,15,17).
What are the key properties of 3-chloro-N-(3-methylpentan-2-yl)-2-nitrobenzamide?
3-chloro-N-(3-methylpentan-2-yl)-2-nitrobenzamide has a molecular weight of 284.74 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(3-methylpentan-2-yl)-2-nitrobenzamide is sourced from PubChem (CID 79832443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).