butane;1-butan-2-yl-4-nitrobenzene;2-methylpropan-2-ol;propan-2-one

C21H39NO4 — CID 144859110

IUPACbutane;1-butan-2-yl-4-nitrobenzene;2-methylpropan-2-ol;propan-2-one
SMILESCC(C)(C)O.CC(C)=O.CCC(C)c1ccc([N+](=O)[O-])cc1.CCCC
InChIInChI=1S/C10H13NO2.C4H10O.C4H10.C3H6O/c1-3-8(2)9-4-6-10(7-5-9)11(12)13;1-4(2,3)5;1-3-4-2;1-3(2)4/h4-8H,3H2,1-2H3;5H,1-3H3;3-4H2,1-2H3;1-2H3
InChIKeyARQDOBRHQWUWTP-UHFFFAOYSA-N
MW369.55 g/mol
LogP6.29
Rot. Bonds4

About butane;1-butan-2-yl-4-nitrobenzene;2-methylpropan-2-ol;propan-2-one

butane;1-butan-2-yl-4-nitrobenzene;2-methylpropan-2-ol;propan-2-one (PubChem CID 144859110) has the molecular formula C21H39NO4 and a molecular weight of 369.55 g/mol. Its IUPAC name is butane;1-butan-2-yl-4-nitrobenzene;2-methylpropan-2-ol;propan-2-one.

Molecular Properties

Compound Namebutane;1-butan-2-yl-4-nitrobenzene;2-methylpropan-2-ol;propan-2-one
PubChem CID144859110
Molecular FormulaC21H39NO4
Molecular Weight369.55 g/mol
Exact Mass369.29
IUPAC Namebutane;1-butan-2-yl-4-nitrobenzene;2-methylpropan-2-ol;propan-2-one
SMILESCC(C)(C)O.CC(C)=O.CCC(C)c1ccc([N+](=O)[O-])cc1.CCCC
InChIInChI=1S/C10H13NO2.C4H10O.C4H10.C3H6O/c1-3-8(2)9-4-6-10(7-5-9)11(12)13;1-4(2,3)5;1-3-4-2;1-3(2)4/h4-8H,3H2,1-2H3;5H,1-3H3;3-4H2,1-2H3;1-2H3
InChIKeyARQDOBRHQWUWTP-UHFFFAOYSA-N
XLogP6.29
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.55
LogP ≤ 56.29
H-Bond Donors ≤ 51
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

1-hexan-2-yl-4-nitrobenzene
CID 57119541
(4-butan-2-ylphenyl) 2-(4-nitrophenoxy)acetate
CID 5118390
N-[4-[(2R)-butan-2-yl]phenyl]-4-nitrobenzenesulfonamide
CID 796582
(E)-N-[4-[(2R)-butan-2-yl]phenyl]-3-(4-nitrophenyl)prop-2-enamide
CID 40584642
3-ethylpentan-3-ol;4-nitrobenzoic acid
CID 71350734
1-nitro-4-propan-2-ylbenzene;propanoic acid
CID 162240103
(2S)-2-(4-nitrophenyl)-N-propylpropan-1-amine
CID 118149789
1-[(1R)-1-[4-[(2R)-butan-2-yl]phenyl]ethyl]-3-(4-nitrophenyl)thiourea
CID 7470196
2,2-dimethyl-1-(4-nitrophenyl)propane-1,3-diol
CID 14941347
(1R)-2-methyl-1-(4-nitrophenyl)butan-1-amine;hydrochloride
CID 171198272
1-(4-nitrophenyl)ethanol;1-(4-nitrophenyl)propan-1-ol
CID 87950417
2-(4-nitrophenyl)propylphosphonic acid
CID 174308043

Frequently Asked Questions

What is the IUPAC name of butane;1-butan-2-yl-4-nitrobenzene;2-methylpropan-2-ol;propan-2-one?
The IUPAC name of butane;1-butan-2-yl-4-nitrobenzene;2-methylpropan-2-ol;propan-2-one (CID 144859110) is butane;1-butan-2-yl-4-nitrobenzene;2-methylpropan-2-ol;propan-2-one.
What is the SMILES notation for butane;1-butan-2-yl-4-nitrobenzene;2-methylpropan-2-ol;propan-2-one?
The canonical SMILES for butane;1-butan-2-yl-4-nitrobenzene;2-methylpropan-2-ol;propan-2-one is CC(C)(C)O.CC(C)=O.CCC(C)c1ccc([N+](=O)[O-])cc1.CCCC.
What is the InChIKey of butane;1-butan-2-yl-4-nitrobenzene;2-methylpropan-2-ol;propan-2-one?
The InChIKey is ARQDOBRHQWUWTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2.C4H10O.C4H10.C3H6O/c1-3-8(2)9-4-6-10(7-5-9)11(12)13;1-4(2,3)5;1-3-4-2;1-3(2)4/h4-8H,3H2,1-2H3;5H,1-3H3;3-4H2,1-2H3;1-2H3.
What are the key properties of butane;1-butan-2-yl-4-nitrobenzene;2-methylpropan-2-ol;propan-2-one?
butane;1-butan-2-yl-4-nitrobenzene;2-methylpropan-2-ol;propan-2-one has a molecular weight of 369.55 g/mol, XLogP of 6.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butane;1-butan-2-yl-4-nitrobenzene;2-methylpropan-2-ol;propan-2-one is sourced from PubChem (CID 144859110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).