N,N-bis[(2R)-butan-2-yl]-4-nitrobenzamide

C15H22N2O3 — CID 844902

IUPACN,N-bis[(2R)-butan-2-yl]-4-nitrobenzamide
SMILESCC[C@@H](C)N(C(=O)c1ccc([N+](=O)[O-])cc1)[C@H](C)CC
InChIInChI=1S/C15H22N2O3/c1-5-11(3)16(12(4)6-2)15(18)13-7-9-14(10-8-13)17(19)20/h7-12H,5-6H2,1-4H3/t11-,12-/m1/s1
InChIKeyNVZVJFIPMRHUFI-VXGBXAGGSA-N
MW278.35 g/mol
LogP3.63
Rot. Bonds6

About N,N-bis[(2R)-butan-2-yl]-4-nitrobenzamide

N,N-bis[(2R)-butan-2-yl]-4-nitrobenzamide (PubChem CID 844902) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is N,N-bis[(2R)-butan-2-yl]-4-nitrobenzamide.

Molecular Properties

Compound NameN,N-bis[(2R)-butan-2-yl]-4-nitrobenzamide
PubChem CID844902
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC NameN,N-bis[(2R)-butan-2-yl]-4-nitrobenzamide
SMILESCC[C@@H](C)N(C(=O)c1ccc([N+](=O)[O-])cc1)[C@H](C)CC
InChIInChI=1S/C15H22N2O3/c1-5-11(3)16(12(4)6-2)15(18)13-7-9-14(10-8-13)17(19)20/h7-12H,5-6H2,1-4H3/t11-,12-/m1/s1
InChIKeyNVZVJFIPMRHUFI-VXGBXAGGSA-N
XLogP3.63
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.63
H-Bond Donors ≤ 50
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-ethyl-4-nitro-N-pentan-3-ylbenzamide
CID 54020030
N,N-di(butan-2-yl)-2-chloro-5-nitrobenzamide
CID 4526092
N-(1-chloropropan-2-yl)-N-methyl-4-nitrobenzamide
CID 104555660
butan-2-yl 4-nitrobenzoate
CID 591695
N,N-di(butan-2-yl)-4-chloro-3,5-dinitrobenzamide
CID 4089041
N-(2-hydroxyethyl)-4-nitro-N-propan-2-ylbenzamide
CID 43573013
N,N-bis[(2R)-butan-2-yl]-4-phenylbenzamide
CID 2169877
N-ethyl-4-nitro-N-propylbenzamide
CID 91720925
N-ethyl-4-nitro-N-(1-phenylpropan-2-yl)benzamide
CID 101069481
pentan-3-yl 4-nitrobenzoate
CID 91720901
N-[1-[methyl-(4-nitrobenzoyl)amino]propan-2-yl]-4-nitrobenzamide
CID 19933575
N-methyl-4-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 9475365

Frequently Asked Questions

What is the IUPAC name of N,N-bis[(2R)-butan-2-yl]-4-nitrobenzamide?
The IUPAC name of N,N-bis[(2R)-butan-2-yl]-4-nitrobenzamide (CID 844902) is N,N-bis[(2R)-butan-2-yl]-4-nitrobenzamide.
What is the SMILES notation for N,N-bis[(2R)-butan-2-yl]-4-nitrobenzamide?
The canonical SMILES for N,N-bis[(2R)-butan-2-yl]-4-nitrobenzamide is CC[C@@H](C)N(C(=O)c1ccc([N+](=O)[O-])cc1)[C@H](C)CC.
What is the InChIKey of N,N-bis[(2R)-butan-2-yl]-4-nitrobenzamide?
The InChIKey is NVZVJFIPMRHUFI-VXGBXAGGSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-5-11(3)16(12(4)6-2)15(18)13-7-9-14(10-8-13)17(19)20/h7-12H,5-6H2,1-4H3/t11-,12-/m1/s1.
What are the key properties of N,N-bis[(2R)-butan-2-yl]-4-nitrobenzamide?
N,N-bis[(2R)-butan-2-yl]-4-nitrobenzamide has a molecular weight of 278.35 g/mol, XLogP of 3.63, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis[(2R)-butan-2-yl]-4-nitrobenzamide is sourced from PubChem (CID 844902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).