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

C15H15BrN2O3 — CID 114382279

IUPAC[1-[(4-bromo-2-nitrophenyl)methyl]pyrrol-3-yl]-cyclopropylmethanol
SMILESO=[N+]([O-])c1cc(Br)ccc1Cn1ccc(C(O)C2CC2)c1
InChIInChI=1S/C15H15BrN2O3/c16-13-4-3-11(14(7-13)18(20)21)8-17-6-5-12(9-17)15(19)10-1-2-10/h3-7,9-10,15,19H,1-2,8H2
InChIKeyTVUPGAGFJZLMNK-UHFFFAOYSA-N
MW351.20 g/mol
LogP3.65
Rot. Bonds5

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

[1-[(4-bromo-2-nitrophenyl)methyl]pyrrol-3-yl]-cyclopropylmethanol (PubChem CID 114382279) has the molecular formula C15H15BrN2O3 and a molecular weight of 351.20 g/mol. Its IUPAC name is [1-[(4-bromo-2-nitrophenyl)methyl]pyrrol-3-yl]-cyclopropylmethanol.

Molecular Properties

Compound Name[1-[(4-bromo-2-nitrophenyl)methyl]pyrrol-3-yl]-cyclopropylmethanol
PubChem CID114382279
Molecular FormulaC15H15BrN2O3
Molecular Weight351.20 g/mol
Exact Mass350.03
IUPAC Name[1-[(4-bromo-2-nitrophenyl)methyl]pyrrol-3-yl]-cyclopropylmethanol
SMILESO=[N+]([O-])c1cc(Br)ccc1Cn1ccc(C(O)C2CC2)c1
InChIInChI=1S/C15H15BrN2O3/c16-13-4-3-11(14(7-13)18(20)21)8-17-6-5-12(9-17)15(19)10-1-2-10/h3-7,9-10,15,19H,1-2,8H2
InChIKeyTVUPGAGFJZLMNK-UHFFFAOYSA-N
XLogP3.65
TPSA68.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.20
LogP ≤ 53.65
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-ol
CID 114382278
cyclopropyl-[1-[(2-fluoro-3-nitrophenyl)methyl]pyrrol-3-yl]methanol
CID 107350375
cyclopropyl-[1-[(2-methyl-3-nitrophenyl)methyl]pyrrol-3-yl]methanol
CID 79098208
1-[1-[(4-bromo-2-nitrophenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-amine
CID 114382309
1-[1-[(4-bromo-2-nitrophenyl)methyl]pyrrol-3-yl]butan-1-amine
CID 114382308
4-bromo-1-(2-bromo-2-cyclopropylethyl)-2-nitrobenzene
CID 63353165
[1-[(2-chlorophenyl)methyl]pyrrol-3-yl]-cyclopropylmethanol
CID 79103370
1-[1-[(4-bromo-2-nitrophenyl)methyl]pyrrolidin-2-yl]propan-2-ol
CID 114382874
2-methyl-1-[1-[(2-nitrophenyl)methyl]pyrrol-3-yl]propan-1-ol
CID 79097591
3-(4-bromo-2-nitrophenyl)-2-cyclopentylpropanoic acid
CID 114382169
[1-[(4-bromo-2-nitrophenyl)methyl]imidazol-4-yl]methanamine
CID 106718161
[1-(5-bromo-2-nitrophenyl)piperidin-4-yl]-(4-fluorophenyl)methanol
CID 133388670

Frequently Asked Questions

What is the IUPAC name of [1-[(4-bromo-2-nitrophenyl)methyl]pyrrol-3-yl]-cyclopropylmethanol?
The IUPAC name of [1-[(4-bromo-2-nitrophenyl)methyl]pyrrol-3-yl]-cyclopropylmethanol (CID 114382279) is [1-[(4-bromo-2-nitrophenyl)methyl]pyrrol-3-yl]-cyclopropylmethanol.
What is the SMILES notation for [1-[(4-bromo-2-nitrophenyl)methyl]pyrrol-3-yl]-cyclopropylmethanol?
The canonical SMILES for [1-[(4-bromo-2-nitrophenyl)methyl]pyrrol-3-yl]-cyclopropylmethanol is O=[N+]([O-])c1cc(Br)ccc1Cn1ccc(C(O)C2CC2)c1.
What is the InChIKey of [1-[(4-bromo-2-nitrophenyl)methyl]pyrrol-3-yl]-cyclopropylmethanol?
The InChIKey is TVUPGAGFJZLMNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O3/c16-13-4-3-11(14(7-13)18(20)21)8-17-6-5-12(9-17)15(19)10-1-2-10/h3-7,9-10,15,19H,1-2,8H2.
What are the key properties of [1-[(4-bromo-2-nitrophenyl)methyl]pyrrol-3-yl]-cyclopropylmethanol?
[1-[(4-bromo-2-nitrophenyl)methyl]pyrrol-3-yl]-cyclopropylmethanol has a molecular weight of 351.20 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-bromo-2-nitrophenyl)methyl]pyrrol-3-yl]-cyclopropylmethanol is sourced from PubChem (CID 114382279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).