nitro 2-bromo-2-phenylbutanoate

C10H10BrNO4 — CID 18950606

IUPACnitro 2-bromo-2-phenylbutanoate
SMILESCCC(Br)(C(=O)O[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C10H10BrNO4/c1-2-10(11,9(13)16-12(14)15)8-6-4-3-5-7-8/h3-7H,2H2,1H3
InChIKeyLVCWOBCMDPFIQN-UHFFFAOYSA-N
MW288.10 g/mol
LogP2.42
Rot. Bonds4

About nitro 2-bromo-2-phenylbutanoate

nitro 2-bromo-2-phenylbutanoate (PubChem CID 18950606) has the molecular formula C10H10BrNO4 and a molecular weight of 288.10 g/mol. Its IUPAC name is nitro 2-bromo-2-phenylbutanoate.

Molecular Properties

Compound Namenitro 2-bromo-2-phenylbutanoate
PubChem CID18950606
Molecular FormulaC10H10BrNO4
Molecular Weight288.10 g/mol
Exact Mass286.98
IUPAC Namenitro 2-bromo-2-phenylbutanoate
SMILESCCC(Br)(C(=O)O[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C10H10BrNO4/c1-2-10(11,9(13)16-12(14)15)8-6-4-3-5-7-8/h3-7H,2H2,1H3
InChIKeyLVCWOBCMDPFIQN-UHFFFAOYSA-N
XLogP2.42
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.10
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S)-2-nitro-2-phenylpropanoate
CID 129363800
2-ethyl-2-nitrooxycarbonylbutanoic acid
CID 54512485
[(3S)-5-methyl-3-nitrohex-5-en-3-yl]benzene
CID 146168061
acetic acid;benzene;nitrobenzene;propane
CID 91358448
2-hydroxy-1-nitro-2-phenylpentan-1-one
CID 140977934
nitro 2-phenylbutanoate
CID 69413805
methyl 2-methyl-2-phenylbutanoate
CID 562613
propan-2-yl (2S)-2-hydroxy-3-nitro-2-phenylpropanoate
CID 125473919
ethyl (3R)-3-hydroxy-2,2-dimethyl-3-phenylpentanoate
CID 13010841
bis(2-methylpropyl) 2-ethyl-2-phenylpropanedioate
CID 118088367
carbonic acid;1-phenylpropane-1,1-diol
CID 158239997
2-phenylpropan-2-yl 2,2-dimethylbutanoate
CID 18730969

Frequently Asked Questions

What is the IUPAC name of nitro 2-bromo-2-phenylbutanoate?
The IUPAC name of nitro 2-bromo-2-phenylbutanoate (CID 18950606) is nitro 2-bromo-2-phenylbutanoate.
What is the SMILES notation for nitro 2-bromo-2-phenylbutanoate?
The canonical SMILES for nitro 2-bromo-2-phenylbutanoate is CCC(Br)(C(=O)O[N+](=O)[O-])c1ccccc1.
What is the InChIKey of nitro 2-bromo-2-phenylbutanoate?
The InChIKey is LVCWOBCMDPFIQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNO4/c1-2-10(11,9(13)16-12(14)15)8-6-4-3-5-7-8/h3-7H,2H2,1H3.
What are the key properties of nitro 2-bromo-2-phenylbutanoate?
nitro 2-bromo-2-phenylbutanoate has a molecular weight of 288.10 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for nitro 2-bromo-2-phenylbutanoate is sourced from PubChem (CID 18950606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).