4-chloro-N-(2-hydroxy-2-phenylpropyl)-2-nitrobenzamide

C16H15ClN2O4 — CID 111334974

IUPAC4-chloro-N-(2-hydroxy-2-phenylpropyl)-2-nitrobenzamide
SMILESCC(O)(CNC(=O)c1ccc(Cl)cc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C16H15ClN2O4/c1-16(21,11-5-3-2-4-6-11)10-18-15(20)13-8-7-12(17)9-14(13)19(22)23/h2-9,21H,10H2,1H3,(H,18,20)
InChIKeyHCMLKUYPBVLGGY-UHFFFAOYSA-N
MW334.76 g/mol
LogP2.89
Rot. Bonds5

About 4-chloro-N-(2-hydroxy-2-phenylpropyl)-2-nitrobenzamide

4-chloro-N-(2-hydroxy-2-phenylpropyl)-2-nitrobenzamide (PubChem CID 111334974) has the molecular formula C16H15ClN2O4 and a molecular weight of 334.76 g/mol. Its IUPAC name is 4-chloro-N-(2-hydroxy-2-phenylpropyl)-2-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-(2-hydroxy-2-phenylpropyl)-2-nitrobenzamide
PubChem CID111334974
Molecular FormulaC16H15ClN2O4
Molecular Weight334.76 g/mol
Exact Mass334.07
IUPAC Name4-chloro-N-(2-hydroxy-2-phenylpropyl)-2-nitrobenzamide
SMILESCC(O)(CNC(=O)c1ccc(Cl)cc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C16H15ClN2O4/c1-16(21,11-5-3-2-4-6-11)10-18-15(20)13-8-7-12(17)9-14(13)19(22)23/h2-9,21H,10H2,1H3,(H,18,20)
InChIKeyHCMLKUYPBVLGGY-UHFFFAOYSA-N
XLogP2.89
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.76
LogP ≤ 52.89
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

2,4-dichloro-N-(2-hydroxy-2-phenylpropyl)benzamide
CID 111335243
4-chloro-N-(2-hydroxy-2-phenylpropyl)-2-methoxybenzamide
CID 111335197
5-chloro-N-(2-hydroxy-2-methylpropyl)-2-nitrobenzamide
CID 65107531
N-(2-hydroxy-2-phenylpropyl)-3-methyl-4-nitrobenzamide
CID 111334968
2,4-dichloro-N-[2-(4-chlorophenyl)-2-hydroxypropyl]benzamide
CID 110291543
4-chloro-N-[2-(methylamino)ethyl]-2-nitrobenzamide;hydrochloride
CID 119500583
4-chloro-N-(3-methyl-2-oxobutyl)-2-nitrobenzamide
CID 64996640
4-chloro-N-[2-(ethylamino)-2-oxoethyl]-2-nitrobenzamide
CID 9224325
methyl 2-[(4-chloro-2-nitrobenzoyl)amino]-2-methylpropanoate
CID 43074434
4-chloro-N-[2-methyl-3-(methylamino)propyl]-2-nitrobenzamide
CID 81479371
5-chloro-N-[2-(dimethylamino)-2-methylpropyl]-2-nitrobenzamide
CID 60629816
5-chloro-2-nitro-N-(2,2,3-trimethylbutyl)benzamide
CID 102610522

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(2-hydroxy-2-phenylpropyl)-2-nitrobenzamide?
The IUPAC name of 4-chloro-N-(2-hydroxy-2-phenylpropyl)-2-nitrobenzamide (CID 111334974) is 4-chloro-N-(2-hydroxy-2-phenylpropyl)-2-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-(2-hydroxy-2-phenylpropyl)-2-nitrobenzamide?
The canonical SMILES for 4-chloro-N-(2-hydroxy-2-phenylpropyl)-2-nitrobenzamide is CC(O)(CNC(=O)c1ccc(Cl)cc1[N+](=O)[O-])c1ccccc1.
What is the InChIKey of 4-chloro-N-(2-hydroxy-2-phenylpropyl)-2-nitrobenzamide?
The InChIKey is HCMLKUYPBVLGGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O4/c1-16(21,11-5-3-2-4-6-11)10-18-15(20)13-8-7-12(17)9-14(13)19(22)23/h2-9,21H,10H2,1H3,(H,18,20).
What are the key properties of 4-chloro-N-(2-hydroxy-2-phenylpropyl)-2-nitrobenzamide?
4-chloro-N-(2-hydroxy-2-phenylpropyl)-2-nitrobenzamide has a molecular weight of 334.76 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(2-hydroxy-2-phenylpropyl)-2-nitrobenzamide is sourced from PubChem (CID 111334974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).