3-chloro-N-[3-(hydroxymethyl)pentan-3-yl]-2-nitrobenzamide

C13H17ClN2O4 — CID 115541131

IUPAC3-chloro-N-[3-(hydroxymethyl)pentan-3-yl]-2-nitrobenzamide
SMILESCCC(CC)(CO)NC(=O)c1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C13H17ClN2O4/c1-3-13(4-2,8-17)15-12(18)9-6-5-7-10(14)11(9)16(19)20/h5-7,17H,3-4,8H2,1-2H3,(H,15,18)
InChIKeyHYXWYTNSSKRQEQ-UHFFFAOYSA-N
MW300.74 g/mol
LogP2.53
Rot. Bonds6

About 3-chloro-N-[3-(hydroxymethyl)pentan-3-yl]-2-nitrobenzamide

3-chloro-N-[3-(hydroxymethyl)pentan-3-yl]-2-nitrobenzamide (PubChem CID 115541131) has the molecular formula C13H17ClN2O4 and a molecular weight of 300.74 g/mol. Its IUPAC name is 3-chloro-N-[3-(hydroxymethyl)pentan-3-yl]-2-nitrobenzamide.

Molecular Properties

Compound Name3-chloro-N-[3-(hydroxymethyl)pentan-3-yl]-2-nitrobenzamide
PubChem CID115541131
Molecular FormulaC13H17ClN2O4
Molecular Weight300.74 g/mol
Exact Mass300.09
IUPAC Name3-chloro-N-[3-(hydroxymethyl)pentan-3-yl]-2-nitrobenzamide
SMILESCCC(CC)(CO)NC(=O)c1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C13H17ClN2O4/c1-3-13(4-2,8-17)15-12(18)9-6-5-7-10(14)11(9)16(19)20/h5-7,17H,3-4,8H2,1-2H3,(H,15,18)
InChIKeyHYXWYTNSSKRQEQ-UHFFFAOYSA-N
XLogP2.53
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.74
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-3-yl)-2-nitrobenzamide
CID 103738044
3-chloro-N-(2-methylbutan-2-yl)-2-nitrobenzamide
CID 79833351
2-chloro-N-[3-(hydroxymethyl)pentan-3-yl]benzamide
CID 62517955
2-amino-3-chloro-N-[3-(hydroxymethyl)pentan-3-yl]benzamide
CID 115540629
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-methyl-2-nitrobenzamide
CID 107846757
N-[3-(hydroxymethyl)pentan-3-yl]-5-methyl-2-nitrobenzamide
CID 65463249
3-chloro-N-(2-methylpropyl)-2-nitrobenzamide
CID 79821508
3-chloro-N-(2,6-dichlorophenyl)-2-nitrobenzamide
CID 115541090
3-chloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-nitrobenzamide
CID 115541171
(2R)-2-[(3-chloro-2-nitrobenzoyl)amino]butanoic acid
CID 103804465
3-chloro-N-(3-ethylpentan-2-yl)-2-nitrobenzamide
CID 79840478
3-chloro-N-(3-methylpentan-2-yl)-2-nitrobenzamide
CID 79832443

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-(hydroxymethyl)pentan-3-yl]-2-nitrobenzamide?
The IUPAC name of 3-chloro-N-[3-(hydroxymethyl)pentan-3-yl]-2-nitrobenzamide (CID 115541131) is 3-chloro-N-[3-(hydroxymethyl)pentan-3-yl]-2-nitrobenzamide.
What is the SMILES notation for 3-chloro-N-[3-(hydroxymethyl)pentan-3-yl]-2-nitrobenzamide?
The canonical SMILES for 3-chloro-N-[3-(hydroxymethyl)pentan-3-yl]-2-nitrobenzamide is CCC(CC)(CO)NC(=O)c1cccc(Cl)c1[N+](=O)[O-].
What is the InChIKey of 3-chloro-N-[3-(hydroxymethyl)pentan-3-yl]-2-nitrobenzamide?
The InChIKey is HYXWYTNSSKRQEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O4/c1-3-13(4-2,8-17)15-12(18)9-6-5-7-10(14)11(9)16(19)20/h5-7,17H,3-4,8H2,1-2H3,(H,15,18).
What are the key properties of 3-chloro-N-[3-(hydroxymethyl)pentan-3-yl]-2-nitrobenzamide?
3-chloro-N-[3-(hydroxymethyl)pentan-3-yl]-2-nitrobenzamide has a molecular weight of 300.74 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[3-(hydroxymethyl)pentan-3-yl]-2-nitrobenzamide is sourced from PubChem (CID 115541131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).