1-[1-[(4-bromo-2-nitrophenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-ol

C15H17BrN2O3 — CID 114382278

IUPAC1-[1-[(4-bromo-2-nitrophenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-ol
SMILESCC(C)C(O)c1ccn(Cc2ccc(Br)cc2[N+](=O)[O-])c1
InChIInChI=1S/C15H17BrN2O3/c1-10(2)15(19)12-5-6-17(9-12)8-11-3-4-13(16)7-14(11)18(20)21/h3-7,9-10,15,19H,8H2,1-2H3
InChIKeyNEZXQPUDHZHQMK-UHFFFAOYSA-N
MW353.22 g/mol
LogP3.90
Rot. Bonds5

About 1-[1-[(4-bromo-2-nitrophenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-ol

1-[1-[(4-bromo-2-nitrophenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-ol (PubChem CID 114382278) has the molecular formula C15H17BrN2O3 and a molecular weight of 353.22 g/mol. Its IUPAC name is 1-[1-[(4-bromo-2-nitrophenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-ol.

Molecular Properties

Compound Name1-[1-[(4-bromo-2-nitrophenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-ol
PubChem CID114382278
Molecular FormulaC15H17BrN2O3
Molecular Weight353.22 g/mol
Exact Mass352.04
IUPAC Name1-[1-[(4-bromo-2-nitrophenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-ol
SMILESCC(C)C(O)c1ccn(Cc2ccc(Br)cc2[N+](=O)[O-])c1
InChIInChI=1S/C15H17BrN2O3/c1-10(2)15(19)12-5-6-17(9-12)8-11-3-4-13(16)7-14(11)18(20)21/h3-7,9-10,15,19H,8H2,1-2H3
InChIKeyNEZXQPUDHZHQMK-UHFFFAOYSA-N
XLogP3.90
TPSA68.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.22
LogP ≤ 53.90
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-[1-[(4-bromo-2-nitrophenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-amine
CID 114382309
2-methyl-1-[1-[(2-nitrophenyl)methyl]pyrrol-3-yl]propan-1-ol
CID 79097591
[1-[(4-bromo-2-nitrophenyl)methyl]pyrrol-3-yl]-cyclopropylmethanol
CID 114382279
1-[1-[(4-bromo-2-nitrophenyl)methyl]pyrrol-3-yl]butan-1-amine
CID 114382308
2-methyl-1-[1-[2-(2-nitrophenyl)ethyl]pyrrol-3-yl]propan-1-ol
CID 79109549
3-(4-bromo-2-nitrophenyl)-2-methyl-1-phenylpropan-1-ol
CID 114382423
1-[1-[(4-bromo-2-nitrophenyl)methyl]pyrrolidin-2-yl]propan-2-ol
CID 114382874
1-[1-[(4-bromo-2-nitrophenyl)methyl]pyrazol-4-yl]-N-ethylethanamine
CID 114382579
(1S)-N-[(4-bromo-2-nitrophenyl)methyl]-1-phenylethanamine
CID 104916334
N-[(4-bromo-2-nitrophenyl)methyl]-1-phenylethanamine
CID 114380935
1-[1-[(4-bromo-2-nitrophenyl)methyl]pyrrol-2-yl]-N-ethylethanamine
CID 114382302
3-[(4-bromo-2-nitrophenyl)methyl]-4-methylpentan-2-one
CID 114381956

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-bromo-2-nitrophenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-ol?
The IUPAC name of 1-[1-[(4-bromo-2-nitrophenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-ol (CID 114382278) is 1-[1-[(4-bromo-2-nitrophenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-ol.
What is the SMILES notation for 1-[1-[(4-bromo-2-nitrophenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-ol?
The canonical SMILES for 1-[1-[(4-bromo-2-nitrophenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-ol is CC(C)C(O)c1ccn(Cc2ccc(Br)cc2[N+](=O)[O-])c1.
What is the InChIKey of 1-[1-[(4-bromo-2-nitrophenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-ol?
The InChIKey is NEZXQPUDHZHQMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O3/c1-10(2)15(19)12-5-6-17(9-12)8-11-3-4-13(16)7-14(11)18(20)21/h3-7,9-10,15,19H,8H2,1-2H3.
What are the key properties of 1-[1-[(4-bromo-2-nitrophenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-ol?
1-[1-[(4-bromo-2-nitrophenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-ol has a molecular weight of 353.22 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-bromo-2-nitrophenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-ol is sourced from PubChem (CID 114382278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).