N-[(2R)-butan-2-yl]-2-chloro-5-nitrobenzamide

C11H13ClN2O3 — CID 40537964

IUPACN-[(2R)-butan-2-yl]-2-chloro-5-nitrobenzamide
SMILESCC[C@@H](C)NC(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C11H13ClN2O3/c1-3-7(2)13-11(15)9-6-8(14(16)17)4-5-10(9)12/h4-7H,3H2,1-2H3,(H,13,15)/t7-/m1/s1
InChIKeyDVKLVJIMRZKWAM-SSDOTTSWSA-N
MW256.69 g/mol
LogP2.78
Rot. Bonds4

About N-[(2R)-butan-2-yl]-2-chloro-5-nitrobenzamide

N-[(2R)-butan-2-yl]-2-chloro-5-nitrobenzamide (PubChem CID 40537964) has the molecular formula C11H13ClN2O3 and a molecular weight of 256.69 g/mol. Its IUPAC name is N-[(2R)-butan-2-yl]-2-chloro-5-nitrobenzamide.

Molecular Properties

Compound NameN-[(2R)-butan-2-yl]-2-chloro-5-nitrobenzamide
PubChem CID40537964
Molecular FormulaC11H13ClN2O3
Molecular Weight256.69 g/mol
Exact Mass256.06
IUPAC NameN-[(2R)-butan-2-yl]-2-chloro-5-nitrobenzamide
SMILESCC[C@@H](C)NC(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C11H13ClN2O3/c1-3-7(2)13-11(15)9-6-8(14(16)17)4-5-10(9)12/h4-7H,3H2,1-2H3,(H,13,15)/t7-/m1/s1
InChIKeyDVKLVJIMRZKWAM-SSDOTTSWSA-N
XLogP2.78
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.69
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-chloro-N-(1-hydroxypropan-2-yl)-5-nitrobenzamide
CID 43419368
2-chloro-N-[(2R)-3-methylbutan-2-yl]-5-nitrobenzamide
CID 28826019
2-chloro-N-(1-methylsulfanylbutan-2-yl)-5-nitrobenzamide
CID 113351028
2-chloro-N-[1-(4-ethoxyphenyl)ethyl]-5-nitrobenzamide
CID 46763777
N-butan-2-yl-4-chloro-2-nitrobenzamide
CID 4080070
5-bromo-N-butan-2-yl-2-chlorobenzamide
CID 60629191
N-butan-2-yl-2-chloro-5-fluorobenzamide
CID 129166839
5-bromo-N-[(2S)-butan-2-yl]-2-chlorobenzamide
CID 93417126
butan-2-yl 2-chloro-5-nitrobenzoate
CID 63841314
N,N-di(butan-2-yl)-2-chloro-5-nitrobenzamide
CID 4526092
N-[(2R)-butan-2-yl]-2-chloro-5-(diethylsulfamoyl)benzamide
CID 2478774
2-chloro-N-(1-methylsulfinylpropan-2-yl)-4-nitrobenzamide
CID 113415401

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-butan-2-yl]-2-chloro-5-nitrobenzamide?
The IUPAC name of N-[(2R)-butan-2-yl]-2-chloro-5-nitrobenzamide (CID 40537964) is N-[(2R)-butan-2-yl]-2-chloro-5-nitrobenzamide.
What is the SMILES notation for N-[(2R)-butan-2-yl]-2-chloro-5-nitrobenzamide?
The canonical SMILES for N-[(2R)-butan-2-yl]-2-chloro-5-nitrobenzamide is CC[C@@H](C)NC(=O)c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of N-[(2R)-butan-2-yl]-2-chloro-5-nitrobenzamide?
The InChIKey is DVKLVJIMRZKWAM-SSDOTTSWSA-N. The full InChI is InChI=1S/C11H13ClN2O3/c1-3-7(2)13-11(15)9-6-8(14(16)17)4-5-10(9)12/h4-7H,3H2,1-2H3,(H,13,15)/t7-/m1/s1.
What are the key properties of N-[(2R)-butan-2-yl]-2-chloro-5-nitrobenzamide?
N-[(2R)-butan-2-yl]-2-chloro-5-nitrobenzamide has a molecular weight of 256.69 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-butan-2-yl]-2-chloro-5-nitrobenzamide is sourced from PubChem (CID 40537964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).