N-[(2R)-3-methylbutan-2-yl]-4-nitrobenzamide

C12H16N2O3 — CID 92515236

IUPACN-[(2R)-3-methylbutan-2-yl]-4-nitrobenzamide
SMILESCC(C)[C@@H](C)NC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H16N2O3/c1-8(2)9(3)13-12(15)10-4-6-11(7-5-10)14(16)17/h4-9H,1-3H3,(H,13,15)/t9-/m1/s1
InChIKeySOEWQAGRXNAMRP-SECBINFHSA-N
MW236.27 g/mol
LogP2.37
Rot. Bonds4

About N-[(2R)-3-methylbutan-2-yl]-4-nitrobenzamide

N-[(2R)-3-methylbutan-2-yl]-4-nitrobenzamide (PubChem CID 92515236) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is N-[(2R)-3-methylbutan-2-yl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(2R)-3-methylbutan-2-yl]-4-nitrobenzamide
PubChem CID92515236
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC NameN-[(2R)-3-methylbutan-2-yl]-4-nitrobenzamide
SMILESCC(C)[C@@H](C)NC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H16N2O3/c1-8(2)9(3)13-12(15)10-4-6-11(7-5-10)14(16)17/h4-9H,1-3H3,(H,13,15)/t9-/m1/s1
InChIKeySOEWQAGRXNAMRP-SECBINFHSA-N
XLogP2.37
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.37
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

3-methyl-2-[(4-nitrobenzoyl)amino]butanoic acid
CID 3588676
N-(1-hydroxy-4-methylpentan-3-yl)-4-nitrobenzamide
CID 103751033
(2R,3S)-3-hydroxy-2-[(4-nitrobenzoyl)amino]butanoic acid
CID 36690277
propan-2-yl (2S)-2-[(4-nitrobenzoyl)amino]propanoate
CID 14150716
4-nitro-N-[(2S)-2-[(4-nitrobenzoyl)amino]propyl]benzamide
CID 7040519
2-chloro-N-[(2R)-3-methylbutan-2-yl]-5-nitrobenzamide
CID 28826019
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-nitrobenzoate
CID 2640474
4-acetyl-N-(3-methylbutan-2-yl)benzamide
CID 18712014
4-hydroxy-N-(3-methylbutan-2-yl)benzamide
CID 43084897
4-nitro-N-(1-pyridin-4-ylethyl)benzamide
CID 17330712
4-methyl-2-[(4-nitrobenzoyl)amino]pentanoic acid
CID 16794620
4-nitro-N-[(1R)-2,2,2-trichloro-1-hydroxyethyl]benzamide
CID 786413

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-methylbutan-2-yl]-4-nitrobenzamide?
The IUPAC name of N-[(2R)-3-methylbutan-2-yl]-4-nitrobenzamide (CID 92515236) is N-[(2R)-3-methylbutan-2-yl]-4-nitrobenzamide.
What is the SMILES notation for N-[(2R)-3-methylbutan-2-yl]-4-nitrobenzamide?
The canonical SMILES for N-[(2R)-3-methylbutan-2-yl]-4-nitrobenzamide is CC(C)[C@@H](C)NC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(2R)-3-methylbutan-2-yl]-4-nitrobenzamide?
The InChIKey is SOEWQAGRXNAMRP-SECBINFHSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-8(2)9(3)13-12(15)10-4-6-11(7-5-10)14(16)17/h4-9H,1-3H3,(H,13,15)/t9-/m1/s1.
What are the key properties of N-[(2R)-3-methylbutan-2-yl]-4-nitrobenzamide?
N-[(2R)-3-methylbutan-2-yl]-4-nitrobenzamide has a molecular weight of 236.27 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-methylbutan-2-yl]-4-nitrobenzamide is sourced from PubChem (CID 92515236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).