3-chloro-N-(4-hydroxy-1-methoxybutan-2-yl)-5-nitrobenzamide

C12H15ClN2O5 — CID 103850791

IUPAC3-chloro-N-(4-hydroxy-1-methoxybutan-2-yl)-5-nitrobenzamide
SMILESCOCC(CCO)NC(=O)c1cc(Cl)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H15ClN2O5/c1-20-7-10(2-3-16)14-12(17)8-4-9(13)6-11(5-8)15(18)19/h4-6,10,16H,2-3,7H2,1H3,(H,14,17)
InChIKeyXLALLWZOHOKLFC-UHFFFAOYSA-N
MW302.71 g/mol
LogP1.38
Rot. Bonds7

About 3-chloro-N-(4-hydroxy-1-methoxybutan-2-yl)-5-nitrobenzamide

3-chloro-N-(4-hydroxy-1-methoxybutan-2-yl)-5-nitrobenzamide (PubChem CID 103850791) has the molecular formula C12H15ClN2O5 and a molecular weight of 302.71 g/mol. Its IUPAC name is 3-chloro-N-(4-hydroxy-1-methoxybutan-2-yl)-5-nitrobenzamide.

Molecular Properties

Compound Name3-chloro-N-(4-hydroxy-1-methoxybutan-2-yl)-5-nitrobenzamide
PubChem CID103850791
Molecular FormulaC12H15ClN2O5
Molecular Weight302.71 g/mol
Exact Mass302.07
IUPAC Name3-chloro-N-(4-hydroxy-1-methoxybutan-2-yl)-5-nitrobenzamide
SMILESCOCC(CCO)NC(=O)c1cc(Cl)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H15ClN2O5/c1-20-7-10(2-3-16)14-12(17)8-4-9(13)6-11(5-8)15(18)19/h4-6,10,16H,2-3,7H2,1H3,(H,14,17)
InChIKeyXLALLWZOHOKLFC-UHFFFAOYSA-N
XLogP1.38
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.71
LogP ≤ 51.38
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-(4-chloro-1-methoxybutan-2-yl)-5-nitrobenzamide
CID 106154909
3-chloro-N-(5-hydroxypentan-2-yl)-5-nitrobenzamide
CID 81002754
methyl 2-[(3-chloro-5-nitrobenzoyl)amino]-3-methylbutanoate
CID 78993944
N-(1-bromo-3-methoxypropan-2-yl)-3-fluoro-5-nitrobenzamide
CID 106184238
3,5-dichloro-N-(1-chloro-3-methoxypropan-2-yl)benzamide
CID 106183248
4-(4-chloro-2-nitrophenoxy)-N-[(2R)-4-hydroxy-1-methoxybutan-2-yl]-3-methoxybenzamide
CID 97062743
3-chloro-N-(2-methylpropoxy)-5-nitrobenzamide
CID 113304415
3-chloro-N-(1-chloro-4,4-dimethylpentan-3-yl)-5-nitrobenzamide
CID 106355593
N-(3-aminobutyl)-3-chloro-5-nitrobenzamide
CID 81479249
3-chloro-N-(2-hydroxy-4-methoxy-2-methylbutyl)-5-nitrobenzamide
CID 103712108
3-chloro-N-(1-cyanobutyl)-5-nitrobenzamide
CID 78995072
2-chloro-N-(4-hydroxy-1-methoxybutan-2-yl)-6-propan-2-ylpyridine-4-carboxamide
CID 106153622

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(4-hydroxy-1-methoxybutan-2-yl)-5-nitrobenzamide?
The IUPAC name of 3-chloro-N-(4-hydroxy-1-methoxybutan-2-yl)-5-nitrobenzamide (CID 103850791) is 3-chloro-N-(4-hydroxy-1-methoxybutan-2-yl)-5-nitrobenzamide.
What is the SMILES notation for 3-chloro-N-(4-hydroxy-1-methoxybutan-2-yl)-5-nitrobenzamide?
The canonical SMILES for 3-chloro-N-(4-hydroxy-1-methoxybutan-2-yl)-5-nitrobenzamide is COCC(CCO)NC(=O)c1cc(Cl)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-chloro-N-(4-hydroxy-1-methoxybutan-2-yl)-5-nitrobenzamide?
The InChIKey is XLALLWZOHOKLFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O5/c1-20-7-10(2-3-16)14-12(17)8-4-9(13)6-11(5-8)15(18)19/h4-6,10,16H,2-3,7H2,1H3,(H,14,17).
What are the key properties of 3-chloro-N-(4-hydroxy-1-methoxybutan-2-yl)-5-nitrobenzamide?
3-chloro-N-(4-hydroxy-1-methoxybutan-2-yl)-5-nitrobenzamide has a molecular weight of 302.71 g/mol, XLogP of 1.38, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(4-hydroxy-1-methoxybutan-2-yl)-5-nitrobenzamide is sourced from PubChem (CID 103850791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).