3-chloro-N-(3-ethyl-2-hydroxypentyl)-2-nitrobenzamide

C14H19ClN2O4 — CID 103739426

IUPAC3-chloro-N-(3-ethyl-2-hydroxypentyl)-2-nitrobenzamide
SMILESCCC(CC)C(O)CNC(=O)c1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C14H19ClN2O4/c1-3-9(4-2)12(18)8-16-14(19)10-6-5-7-11(15)13(10)17(20)21/h5-7,9,12,18H,3-4,8H2,1-2H3,(H,16,19)
InChIKeyPMNMDUIERQQIND-UHFFFAOYSA-N
MW314.77 g/mol
LogP2.78
Rot. Bonds7

About 3-chloro-N-(3-ethyl-2-hydroxypentyl)-2-nitrobenzamide

3-chloro-N-(3-ethyl-2-hydroxypentyl)-2-nitrobenzamide (PubChem CID 103739426) has the molecular formula C14H19ClN2O4 and a molecular weight of 314.77 g/mol. Its IUPAC name is 3-chloro-N-(3-ethyl-2-hydroxypentyl)-2-nitrobenzamide.

Molecular Properties

Compound Name3-chloro-N-(3-ethyl-2-hydroxypentyl)-2-nitrobenzamide
PubChem CID103739426
Molecular FormulaC14H19ClN2O4
Molecular Weight314.77 g/mol
Exact Mass314.10
IUPAC Name3-chloro-N-(3-ethyl-2-hydroxypentyl)-2-nitrobenzamide
SMILESCCC(CC)C(O)CNC(=O)c1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C14H19ClN2O4/c1-3-9(4-2)12(18)8-16-14(19)10-6-5-7-11(15)13(10)17(20)21/h5-7,9,12,18H,3-4,8H2,1-2H3,(H,16,19)
InChIKeyPMNMDUIERQQIND-UHFFFAOYSA-N
XLogP2.78
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 52.78
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-(2-methylpropyl)-2-nitrobenzamide
CID 79821508
methyl 3-[(3-chloro-2-nitrobenzoyl)amino]-2-hydroxypropanoate
CID 103958033
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-(3-methylpentan-2-yl)-2-nitrobenzamide
CID 79832443
2-chloro-N-[2-[[(2S)-3-ethyl-2-hydroxypentyl]amino]-2-oxoethyl]benzamide
CID 95622425
3-chloro-N-(3-methoxypropyl)-2-nitrobenzamide
CID 79820999
3-chloro-N-(2-methylsulfinylethyl)-2-nitrobenzamide
CID 113251513
2-chloro-N-[1-[(3-ethyl-2-hydroxypentyl)amino]-1-oxopropan-2-yl]benzamide
CID 111115939
3-[(3-ethyl-2-hydroxypentyl)amino]-2-nitrobenzoic acid
CID 106287193
3-chloro-N-(2-ethoxy-2-methylpropyl)-2-nitrobenzamide
CID 114941662
3-chloro-N-(2-methylbutan-2-yl)-2-nitrobenzamide
CID 79833351

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(3-ethyl-2-hydroxypentyl)-2-nitrobenzamide?
The IUPAC name of 3-chloro-N-(3-ethyl-2-hydroxypentyl)-2-nitrobenzamide (CID 103739426) is 3-chloro-N-(3-ethyl-2-hydroxypentyl)-2-nitrobenzamide.
What is the SMILES notation for 3-chloro-N-(3-ethyl-2-hydroxypentyl)-2-nitrobenzamide?
The canonical SMILES for 3-chloro-N-(3-ethyl-2-hydroxypentyl)-2-nitrobenzamide is CCC(CC)C(O)CNC(=O)c1cccc(Cl)c1[N+](=O)[O-].
What is the InChIKey of 3-chloro-N-(3-ethyl-2-hydroxypentyl)-2-nitrobenzamide?
The InChIKey is PMNMDUIERQQIND-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O4/c1-3-9(4-2)12(18)8-16-14(19)10-6-5-7-11(15)13(10)17(20)21/h5-7,9,12,18H,3-4,8H2,1-2H3,(H,16,19).
What are the key properties of 3-chloro-N-(3-ethyl-2-hydroxypentyl)-2-nitrobenzamide?
3-chloro-N-(3-ethyl-2-hydroxypentyl)-2-nitrobenzamide has a molecular weight of 314.77 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(3-ethyl-2-hydroxypentyl)-2-nitrobenzamide is sourced from PubChem (CID 103739426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).