[9-[(4-bromophenyl)diazenyl]-10-hydroxy-7H-pyrrolo[1,2-a]perimidin-8-yl]-phenylmethanone

C27H17BrN4O2 — CID 139224430

IUPAC[9-[(4-bromophenyl)diazenyl]-10-hydroxy-7H-pyrrolo[1,2-a]perimidin-8-yl]-phenylmethanone
SMILESO=C(c1ccccc1)c1c(/N=N/c2ccc(Br)cc2)c(O)n2c1[nH]c1cccc3cccc2c31
InChIInChI=1S/C27H17BrN4O2/c28-18-12-14-19(15-13-18)30-31-24-23(25(33)17-6-2-1-3-7-17)26-29-20-10-4-8-16-9-5-11-21(22(16)20)32(26)27(24)34/h1-15,29,34H/b31-30+
InChIKeyYAFTVSSXPCVDTQ-NVQSTNCTSA-N
MW509.36 g/mol
LogP7.69
Rot. Bonds4

About [9-[(4-bromophenyl)diazenyl]-10-hydroxy-7H-pyrrolo[1,2-a]perimidin-8-yl]-phenylmethanone

[9-[(4-bromophenyl)diazenyl]-10-hydroxy-7H-pyrrolo[1,2-a]perimidin-8-yl]-phenylmethanone (PubChem CID 139224430) has the molecular formula C27H17BrN4O2 and a molecular weight of 509.36 g/mol. Its IUPAC name is [9-[(4-bromophenyl)diazenyl]-10-hydroxy-7H-pyrrolo[1,2-a]perimidin-8-yl]-phenylmethanone.

Molecular Properties

Compound Name[9-[(4-bromophenyl)diazenyl]-10-hydroxy-7H-pyrrolo[1,2-a]perimidin-8-yl]-phenylmethanone
PubChem CID139224430
Molecular FormulaC27H17BrN4O2
Molecular Weight509.36 g/mol
Exact Mass508.05
IUPAC Name[9-[(4-bromophenyl)diazenyl]-10-hydroxy-7H-pyrrolo[1,2-a]perimidin-8-yl]-phenylmethanone
SMILESO=C(c1ccccc1)c1c(/N=N/c2ccc(Br)cc2)c(O)n2c1[nH]c1cccc3cccc2c31
InChIInChI=1S/C27H17BrN4O2/c28-18-12-14-19(15-13-18)30-31-24-23(25(33)17-6-2-1-3-7-17)26-29-20-10-4-8-16-9-5-11-21(22(16)20)32(26)27(24)34/h1-15,29,34H/b31-30+
InChIKeyYAFTVSSXPCVDTQ-NVQSTNCTSA-N
XLogP7.69
TPSA82.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.36
LogP ≤ 57.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'naphth_amino_A(25)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

[10-[(4-bromophenyl)diazenyl]-9-hydroxy-7H-pyrrolo[1,2-a]perimidin-8-yl]-phenylmethanone
CID 139224463
[9-[(3-chlorophenyl)diazenyl]-10-hydroxy-7H-pyrrolo[1,2-a]perimidin-8-yl]-phenylmethanone
CID 139224431
ethyl 10-hydroxy-9-[(3-nitrophenyl)diazenyl]-7H-pyrrolo[1,2-a]perimidine-8-carboxylate
CID 139230971
3-[(4-bromophenyl)diazenyl]-4-chloro-1-phenylpyrrole-2,5-diol
CID 136784298
5-[(4-benzoylphenyl)diazenyl]-6-hydroxy-1H-pyrimidine-2,4-dione
CID 2863650
2-benzoyl-4-bromo-1H-indole-3-carbaldehyde
CID 175699295
N-[5-[(4-bromophenyl)diazenyl]-4-phenyl-1,3-thiazol-2-yl]benzamide
CID 136771490
indolo[1,2-a]quinolin-6-yl(phenyl)methanone
CID 102044389
lithium 2-benzoylindole-1-carboxylate
CID 134905163
4-[[2-hydroxy-1-(2-methylpropyl)indol-3-yl]diazenyl]benzoic acid
CID 135692431
(8-benzoyl-2,7-dihydroxynaphthalen-1-yl)-phenylmethanone
CID 139061724
(2,3-dibenzoylpyren-1-yl)-phenylmethanone
CID 87274326

Frequently Asked Questions

What is the IUPAC name of [9-[(4-bromophenyl)diazenyl]-10-hydroxy-7H-pyrrolo[1,2-a]perimidin-8-yl]-phenylmethanone?
The IUPAC name of [9-[(4-bromophenyl)diazenyl]-10-hydroxy-7H-pyrrolo[1,2-a]perimidin-8-yl]-phenylmethanone (CID 139224430) is [9-[(4-bromophenyl)diazenyl]-10-hydroxy-7H-pyrrolo[1,2-a]perimidin-8-yl]-phenylmethanone.
What is the SMILES notation for [9-[(4-bromophenyl)diazenyl]-10-hydroxy-7H-pyrrolo[1,2-a]perimidin-8-yl]-phenylmethanone?
The canonical SMILES for [9-[(4-bromophenyl)diazenyl]-10-hydroxy-7H-pyrrolo[1,2-a]perimidin-8-yl]-phenylmethanone is O=C(c1ccccc1)c1c(/N=N/c2ccc(Br)cc2)c(O)n2c1[nH]c1cccc3cccc2c31.
What is the InChIKey of [9-[(4-bromophenyl)diazenyl]-10-hydroxy-7H-pyrrolo[1,2-a]perimidin-8-yl]-phenylmethanone?
The InChIKey is YAFTVSSXPCVDTQ-NVQSTNCTSA-N. The full InChI is InChI=1S/C27H17BrN4O2/c28-18-12-14-19(15-13-18)30-31-24-23(25(33)17-6-2-1-3-7-17)26-29-20-10-4-8-16-9-5-11-21(22(16)20)32(26)27(24)34/h1-15,29,34H/b31-30+.
What are the key properties of [9-[(4-bromophenyl)diazenyl]-10-hydroxy-7H-pyrrolo[1,2-a]perimidin-8-yl]-phenylmethanone?
[9-[(4-bromophenyl)diazenyl]-10-hydroxy-7H-pyrrolo[1,2-a]perimidin-8-yl]-phenylmethanone has a molecular weight of 509.36 g/mol, XLogP of 7.69, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[(4-bromophenyl)diazenyl]-10-hydroxy-7H-pyrrolo[1,2-a]perimidin-8-yl]-phenylmethanone is sourced from PubChem (CID 139224430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).