3-chloro-N-(2-hydroxy-4-methoxy-2-methylbutyl)-5-nitrobenzamide

C13H17ClN2O5 — CID 103712108

IUPAC3-chloro-N-(2-hydroxy-4-methoxy-2-methylbutyl)-5-nitrobenzamide
SMILESCOCCC(C)(O)CNC(=O)c1cc(Cl)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H17ClN2O5/c1-13(18,3-4-21-2)8-15-12(17)9-5-10(14)7-11(6-9)16(19)20/h5-7,18H,3-4,8H2,1-2H3,(H,15,17)
InChIKeyHGQLMFBEONWFDZ-UHFFFAOYSA-N
MW316.74 g/mol
LogP1.77
Rot. Bonds7

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

3-chloro-N-(2-hydroxy-4-methoxy-2-methylbutyl)-5-nitrobenzamide (PubChem CID 103712108) has the molecular formula C13H17ClN2O5 and a molecular weight of 316.74 g/mol. Its IUPAC name is 3-chloro-N-(2-hydroxy-4-methoxy-2-methylbutyl)-5-nitrobenzamide.

Molecular Properties

Compound Name3-chloro-N-(2-hydroxy-4-methoxy-2-methylbutyl)-5-nitrobenzamide
PubChem CID103712108
Molecular FormulaC13H17ClN2O5
Molecular Weight316.74 g/mol
Exact Mass316.08
IUPAC Name3-chloro-N-(2-hydroxy-4-methoxy-2-methylbutyl)-5-nitrobenzamide
SMILESCOCCC(C)(O)CNC(=O)c1cc(Cl)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H17ClN2O5/c1-13(18,3-4-21-2)8-15-12(17)9-5-10(14)7-11(6-9)16(19)20/h5-7,18H,3-4,8H2,1-2H3,(H,15,17)
InChIKeyHGQLMFBEONWFDZ-UHFFFAOYSA-N
XLogP1.77
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.74
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-hydroxy-2-methylpropyl)-5-nitrobenzamide
CID 79039040
N-(2-hydroxy-4-methoxy-2-methylbutyl)-3,5-dimethylbenzamide
CID 103712743
N-(2-hydroxy-2-methylbutyl)-3-methyl-5-nitrobenzamide
CID 112695764
3-chloro-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-5-nitrobenzamide;hydrochloride
CID 120892059
4-methoxy-2-methyl-1-(3-methyl-5-nitroanilino)butan-2-ol
CID 106254039
3-bromo-N-(4-chloro-2,2-dimethylbutyl)-5-nitrobenzamide
CID 106142912
2-chloro-N-(2-hydroxy-4-methoxy-2-methylbutyl)-6-propan-2-ylpyridine-4-carboxamide
CID 106249808
3-chloro-N-(4-hydroxy-1-methoxybutan-2-yl)-5-nitrobenzamide
CID 103850791
3-chloro-N-(4-chloro-1-methoxybutan-2-yl)-5-nitrobenzamide
CID 106154909
ethyl 4-[(3-chloro-5-nitrobenzoyl)amino]butanoate
CID 78993945
3-chloro-N-ethoxy-5-nitrobenzamide
CID 78994602
4-amino-3-hydroxy-N-(2-hydroxy-4-methoxy-2-methylbutyl)benzamide
CID 106249241

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(2-hydroxy-4-methoxy-2-methylbutyl)-5-nitrobenzamide?
The IUPAC name of 3-chloro-N-(2-hydroxy-4-methoxy-2-methylbutyl)-5-nitrobenzamide (CID 103712108) is 3-chloro-N-(2-hydroxy-4-methoxy-2-methylbutyl)-5-nitrobenzamide.
What is the SMILES notation for 3-chloro-N-(2-hydroxy-4-methoxy-2-methylbutyl)-5-nitrobenzamide?
The canonical SMILES for 3-chloro-N-(2-hydroxy-4-methoxy-2-methylbutyl)-5-nitrobenzamide is COCCC(C)(O)CNC(=O)c1cc(Cl)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-chloro-N-(2-hydroxy-4-methoxy-2-methylbutyl)-5-nitrobenzamide?
The InChIKey is HGQLMFBEONWFDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O5/c1-13(18,3-4-21-2)8-15-12(17)9-5-10(14)7-11(6-9)16(19)20/h5-7,18H,3-4,8H2,1-2H3,(H,15,17).
What are the key properties of 3-chloro-N-(2-hydroxy-4-methoxy-2-methylbutyl)-5-nitrobenzamide?
3-chloro-N-(2-hydroxy-4-methoxy-2-methylbutyl)-5-nitrobenzamide has a molecular weight of 316.74 g/mol, XLogP of 1.77, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(2-hydroxy-4-methoxy-2-methylbutyl)-5-nitrobenzamide is sourced from PubChem (CID 103712108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).