3-chloro-N-(2-hydroxy-4-methylpentyl)-5-nitrobenzamide

C13H17ClN2O4 — CID 103770934

IUPAC3-chloro-N-(2-hydroxy-4-methylpentyl)-5-nitrobenzamide
SMILESCC(C)CC(O)CNC(=O)c1cc(Cl)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H17ClN2O4/c1-8(2)3-12(17)7-15-13(18)9-4-10(14)6-11(5-9)16(19)20/h4-6,8,12,17H,3,7H2,1-2H3,(H,15,18)
InChIKeyAPLLRQHGBRKNIK-UHFFFAOYSA-N
MW300.74 g/mol
LogP2.38
Rot. Bonds6

About 3-chloro-N-(2-hydroxy-4-methylpentyl)-5-nitrobenzamide

3-chloro-N-(2-hydroxy-4-methylpentyl)-5-nitrobenzamide (PubChem CID 103770934) has the molecular formula C13H17ClN2O4 and a molecular weight of 300.74 g/mol. Its IUPAC name is 3-chloro-N-(2-hydroxy-4-methylpentyl)-5-nitrobenzamide.

Molecular Properties

Compound Name3-chloro-N-(2-hydroxy-4-methylpentyl)-5-nitrobenzamide
PubChem CID103770934
Molecular FormulaC13H17ClN2O4
Molecular Weight300.74 g/mol
Exact Mass300.09
IUPAC Name3-chloro-N-(2-hydroxy-4-methylpentyl)-5-nitrobenzamide
SMILESCC(C)CC(O)CNC(=O)c1cc(Cl)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H17ClN2O4/c1-8(2)3-12(17)7-15-13(18)9-4-10(14)6-11(5-9)16(19)20/h4-6,8,12,17H,3,7H2,1-2H3,(H,15,18)
InChIKeyAPLLRQHGBRKNIK-UHFFFAOYSA-N
XLogP2.38
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 ≤ 52.38
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

3,5-dichloro-N-(2-hydroxy-4-methylpentyl)benzamide
CID 103770831
(2S)-3-[(3-chloro-5-nitrobenzoyl)amino]-2-hydroxypropanoic acid
CID 114006492
N-(2-hydroxy-4-methylpentyl)-3-nitrobenzamide
CID 103771399
2,3-dichloro-N-(2-hydroxy-4-methylpentyl)-5-nitrobenzamide
CID 107189674
N-(4-bromo-2-methylbutyl)-3-chloro-5-nitrobenzamide
CID 113276170
5-[(3-chloro-5-nitrobenzoyl)amino]-4-methylpentanoic acid
CID 82012836
3-chloro-N-(4-hydroxypentyl)-5-nitrobenzamide
CID 107300573
N-(3-aminobutyl)-3-chloro-5-nitrobenzamide
CID 81479249
3-chloro-N-(2-methylpropoxy)-5-nitrobenzamide
CID 113304415
N-(4-bromopentyl)-3-chloro-5-nitrobenzamide
CID 106130448
3-chloro-N-(2-hydroxy-2-methylpropyl)-5-nitrobenzamide
CID 79039040
3-(2-hydroxypropylcarbamoyl)-5-nitrobenzoic acid
CID 22754121

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(2-hydroxy-4-methylpentyl)-5-nitrobenzamide?
The IUPAC name of 3-chloro-N-(2-hydroxy-4-methylpentyl)-5-nitrobenzamide (CID 103770934) is 3-chloro-N-(2-hydroxy-4-methylpentyl)-5-nitrobenzamide.
What is the SMILES notation for 3-chloro-N-(2-hydroxy-4-methylpentyl)-5-nitrobenzamide?
The canonical SMILES for 3-chloro-N-(2-hydroxy-4-methylpentyl)-5-nitrobenzamide is CC(C)CC(O)CNC(=O)c1cc(Cl)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-chloro-N-(2-hydroxy-4-methylpentyl)-5-nitrobenzamide?
The InChIKey is APLLRQHGBRKNIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O4/c1-8(2)3-12(17)7-15-13(18)9-4-10(14)6-11(5-9)16(19)20/h4-6,8,12,17H,3,7H2,1-2H3,(H,15,18).
What are the key properties of 3-chloro-N-(2-hydroxy-4-methylpentyl)-5-nitrobenzamide?
3-chloro-N-(2-hydroxy-4-methylpentyl)-5-nitrobenzamide has a molecular weight of 300.74 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(2-hydroxy-4-methylpentyl)-5-nitrobenzamide is sourced from PubChem (CID 103770934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).