2-chloro-N-[(2S)-1-hydroxybutan-2-yl]-3-nitrobenzamide

C11H13ClN2O4 — CID 107856634

IUPAC2-chloro-N-[(2S)-1-hydroxybutan-2-yl]-3-nitrobenzamide
SMILESCC[C@@H](CO)NC(=O)c1cccc([N+](=O)[O-])c1Cl
InChIInChI=1S/C11H13ClN2O4/c1-2-7(6-15)13-11(16)8-4-3-5-9(10(8)12)14(17)18/h3-5,7,15H,2,6H2,1H3,(H,13,16)/t7-/m0/s1
InChIKeyHRMQQVKOXCVPGG-ZETCQYMHSA-N
MW272.69 g/mol
LogP1.75
Rot. Bonds5

About 2-chloro-N-[(2S)-1-hydroxybutan-2-yl]-3-nitrobenzamide

2-chloro-N-[(2S)-1-hydroxybutan-2-yl]-3-nitrobenzamide (PubChem CID 107856634) has the molecular formula C11H13ClN2O4 and a molecular weight of 272.69 g/mol. Its IUPAC name is 2-chloro-N-[(2S)-1-hydroxybutan-2-yl]-3-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[(2S)-1-hydroxybutan-2-yl]-3-nitrobenzamide
PubChem CID107856634
Molecular FormulaC11H13ClN2O4
Molecular Weight272.69 g/mol
Exact Mass272.06
IUPAC Name2-chloro-N-[(2S)-1-hydroxybutan-2-yl]-3-nitrobenzamide
SMILESCC[C@@H](CO)NC(=O)c1cccc([N+](=O)[O-])c1Cl
InChIInChI=1S/C11H13ClN2O4/c1-2-7(6-15)13-11(16)8-4-3-5-9(10(8)12)14(17)18/h3-5,7,15H,2,6H2,1H3,(H,13,16)/t7-/m0/s1
InChIKeyHRMQQVKOXCVPGG-ZETCQYMHSA-N
XLogP1.75
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.69
LogP ≤ 51.75
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

N-[(2S)-1-hydroxybutan-2-yl]-2-methoxy-3-nitrobenzamide
CID 104981317
3-chloro-N-(1-hydroxybutan-2-yl)-4-nitrobenzamide
CID 82781095
2,3-dichloro-N-[(2R)-1-hydroxybutan-2-yl]-5-nitrobenzamide
CID 107191756
2-chloro-3,5-dinitro-N-pentan-3-ylbenzamide
CID 3278341
2-nitro-N-(1-phenylbutan-2-yl)benzamide
CID 2972781
2-chloro-N-[2-ethyl-2-(hydroxymethyl)butyl]-3-nitrobenzamide
CID 106252009
2-chloro-N-(3-hydroxypropyl)-3-nitrobenzamide
CID 112576310
2-chloro-N-(2-methylpropoxy)-3-nitrobenzamide
CID 114009629
N-(1,3-dihydroxypropan-2-yl)-2-methoxy-6-nitrobenzamide
CID 81414526
2-chloro-N-(3-methylbut-2-enyl)-3-nitrobenzamide
CID 106186457
N-(1-hydroxybutan-2-yl)-4-methyl-3-nitrobenzamide
CID 43390382
2-chloro-N-[(2R)-1-hydroxybutan-2-yl]-5-nitropyridine-3-carboxamide
CID 114046633

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2S)-1-hydroxybutan-2-yl]-3-nitrobenzamide?
The IUPAC name of 2-chloro-N-[(2S)-1-hydroxybutan-2-yl]-3-nitrobenzamide (CID 107856634) is 2-chloro-N-[(2S)-1-hydroxybutan-2-yl]-3-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[(2S)-1-hydroxybutan-2-yl]-3-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[(2S)-1-hydroxybutan-2-yl]-3-nitrobenzamide is CC[C@@H](CO)NC(=O)c1cccc([N+](=O)[O-])c1Cl.
What is the InChIKey of 2-chloro-N-[(2S)-1-hydroxybutan-2-yl]-3-nitrobenzamide?
The InChIKey is HRMQQVKOXCVPGG-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H13ClN2O4/c1-2-7(6-15)13-11(16)8-4-3-5-9(10(8)12)14(17)18/h3-5,7,15H,2,6H2,1H3,(H,13,16)/t7-/m0/s1.
What are the key properties of 2-chloro-N-[(2S)-1-hydroxybutan-2-yl]-3-nitrobenzamide?
2-chloro-N-[(2S)-1-hydroxybutan-2-yl]-3-nitrobenzamide has a molecular weight of 272.69 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(2S)-1-hydroxybutan-2-yl]-3-nitrobenzamide is sourced from PubChem (CID 107856634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).