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

C14H19ClN2O3 — CID 79840478

IUPAC3-chloro-N-(3-ethylpentan-2-yl)-2-nitrobenzamide
SMILESCCC(CC)C(C)NC(=O)c1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C14H19ClN2O3/c1-4-10(5-2)9(3)16-14(18)11-7-6-8-12(15)13(11)17(19)20/h6-10H,4-5H2,1-3H3,(H,16,18)
InChIKeyXJDNFJAMVIQIDQ-UHFFFAOYSA-N
MW298.77 g/mol
LogP3.80
Rot. Bonds6

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

3-chloro-N-(3-ethylpentan-2-yl)-2-nitrobenzamide (PubChem CID 79840478) has the molecular formula C14H19ClN2O3 and a molecular weight of 298.77 g/mol. Its IUPAC name is 3-chloro-N-(3-ethylpentan-2-yl)-2-nitrobenzamide.

Molecular Properties

Compound Name3-chloro-N-(3-ethylpentan-2-yl)-2-nitrobenzamide
PubChem CID79840478
Molecular FormulaC14H19ClN2O3
Molecular Weight298.77 g/mol
Exact Mass298.11
IUPAC Name3-chloro-N-(3-ethylpentan-2-yl)-2-nitrobenzamide
SMILESCCC(CC)C(C)NC(=O)c1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C14H19ClN2O3/c1-4-10(5-2)9(3)16-14(18)11-7-6-8-12(15)13(11)17(19)20/h6-10H,4-5H2,1-3H3,(H,16,18)
InChIKeyXJDNFJAMVIQIDQ-UHFFFAOYSA-N
XLogP3.80
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 ≤ 53.80
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-methylpentan-2-yl)-2-nitrobenzamide
CID 79832443
(2R)-2-[(3-chloro-2-nitrobenzoyl)amino]butanoic acid
CID 103804465
N-(3-ethylpentan-2-yl)-2-hydroxy-3-nitrobenzamide
CID 102741844
3-chloro-N-(3-ethyl-2-hydroxypentyl)-2-nitrobenzamide
CID 103739426
3-chloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-nitrobenzamide
CID 115541171
2-amino-N-(3-ethylpentan-2-yl)-3-nitrobenzamide
CID 115679021
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-(dimethylamino)-1-oxopropan-2-yl]-2-nitrobenzamide
CID 79831913
3-chloro-N-(1-methoxypentan-2-yl)-2-nitrobenzamide
CID 115541151
N-(1-aminohexan-2-yl)-3-chloro-2-nitrobenzamide;hydrochloride
CID 119666314
3-chloro-N-(2-methylbutan-2-yl)-2-nitrobenzamide
CID 79833351

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(3-ethylpentan-2-yl)-2-nitrobenzamide?
The IUPAC name of 3-chloro-N-(3-ethylpentan-2-yl)-2-nitrobenzamide (CID 79840478) is 3-chloro-N-(3-ethylpentan-2-yl)-2-nitrobenzamide.
What is the SMILES notation for 3-chloro-N-(3-ethylpentan-2-yl)-2-nitrobenzamide?
The canonical SMILES for 3-chloro-N-(3-ethylpentan-2-yl)-2-nitrobenzamide is CCC(CC)C(C)NC(=O)c1cccc(Cl)c1[N+](=O)[O-].
What is the InChIKey of 3-chloro-N-(3-ethylpentan-2-yl)-2-nitrobenzamide?
The InChIKey is XJDNFJAMVIQIDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O3/c1-4-10(5-2)9(3)16-14(18)11-7-6-8-12(15)13(11)17(19)20/h6-10H,4-5H2,1-3H3,(H,16,18).
What are the key properties of 3-chloro-N-(3-ethylpentan-2-yl)-2-nitrobenzamide?
3-chloro-N-(3-ethylpentan-2-yl)-2-nitrobenzamide has a molecular weight of 298.77 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(3-ethylpentan-2-yl)-2-nitrobenzamide is sourced from PubChem (CID 79840478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).