2-chloro-N-[(2R)-3-methylbutan-2-yl]-5-nitrobenzamide

C12H15ClN2O3 — CID 28826019

IUPAC2-chloro-N-[(2R)-3-methylbutan-2-yl]-5-nitrobenzamide
SMILESCC(C)[C@@H](C)NC(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C12H15ClN2O3/c1-7(2)8(3)14-12(16)10-6-9(15(17)18)4-5-11(10)13/h4-8H,1-3H3,(H,14,16)/t8-/m1/s1
InChIKeySWBPZUGVLXPNAL-MRVPVSSYSA-N
MW270.72 g/mol
LogP3.02
Rot. Bonds4

About 2-chloro-N-[(2R)-3-methylbutan-2-yl]-5-nitrobenzamide

2-chloro-N-[(2R)-3-methylbutan-2-yl]-5-nitrobenzamide (PubChem CID 28826019) has the molecular formula C12H15ClN2O3 and a molecular weight of 270.72 g/mol. Its IUPAC name is 2-chloro-N-[(2R)-3-methylbutan-2-yl]-5-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[(2R)-3-methylbutan-2-yl]-5-nitrobenzamide
PubChem CID28826019
Molecular FormulaC12H15ClN2O3
Molecular Weight270.72 g/mol
Exact Mass270.08
IUPAC Name2-chloro-N-[(2R)-3-methylbutan-2-yl]-5-nitrobenzamide
SMILESCC(C)[C@@H](C)NC(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C12H15ClN2O3/c1-7(2)8(3)14-12(16)10-6-9(15(17)18)4-5-11(10)13/h4-8H,1-3H3,(H,14,16)/t8-/m1/s1
InChIKeySWBPZUGVLXPNAL-MRVPVSSYSA-N
XLogP3.02
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.72
LogP ≤ 53.02
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

N-[(2R)-butan-2-yl]-2-chloro-5-nitrobenzamide
CID 40537964
2-chloro-N-(1-hydroxypropan-2-yl)-5-nitrobenzamide
CID 43419368
N-[(2R)-3-methylbutan-2-yl]-4-nitrobenzamide
CID 92515236
2-chloro-N-(1-methylsulfanylbutan-2-yl)-5-nitrobenzamide
CID 113351028
2-chloro-N-[3-[(2-chloro-5-nitrobenzoyl)amino]propyl]-5-nitrobenzamide
CID 4119729
2-chloro-N-[(1S)-1-(2-methoxyphenyl)ethyl]-5-nitrobenzamide
CID 26882969
2-chloro-N-[(2S)-1-(cycloheptylamino)-3-methyl-1-oxobutan-2-yl]-5-nitrobenzamide
CID 2549179
2-chloro-5-nitro-N-[3-oxo-3-(propan-2-ylamino)propyl]benzamide
CID 115577625
2-chloro-N-(1,1-diphenylpropan-2-yl)-4-nitrobenzamide
CID 55588452
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-chloro-5-nitrobenzamide
CID 98258780
2-chloro-N-[1-(4-ethoxyphenyl)ethyl]-5-nitrobenzamide
CID 46763777
2-chloro-N-[(1S)-1-(4-methylphenyl)ethyl]-4-nitrobenzamide
CID 95943564

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2R)-3-methylbutan-2-yl]-5-nitrobenzamide?
The IUPAC name of 2-chloro-N-[(2R)-3-methylbutan-2-yl]-5-nitrobenzamide (CID 28826019) is 2-chloro-N-[(2R)-3-methylbutan-2-yl]-5-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[(2R)-3-methylbutan-2-yl]-5-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[(2R)-3-methylbutan-2-yl]-5-nitrobenzamide is CC(C)[C@@H](C)NC(=O)c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 2-chloro-N-[(2R)-3-methylbutan-2-yl]-5-nitrobenzamide?
The InChIKey is SWBPZUGVLXPNAL-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H15ClN2O3/c1-7(2)8(3)14-12(16)10-6-9(15(17)18)4-5-11(10)13/h4-8H,1-3H3,(H,14,16)/t8-/m1/s1.
What are the key properties of 2-chloro-N-[(2R)-3-methylbutan-2-yl]-5-nitrobenzamide?
2-chloro-N-[(2R)-3-methylbutan-2-yl]-5-nitrobenzamide has a molecular weight of 270.72 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(2R)-3-methylbutan-2-yl]-5-nitrobenzamide is sourced from PubChem (CID 28826019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).