[9-[(3-chlorophenyl)diazenyl]-10-hydroxy-7H-pyrrolo[1,2-a]perimidin-8-yl]-phenylmethanone

C27H17ClN4O2 — CID 139224431

IUPAC[9-[(3-chlorophenyl)diazenyl]-10-hydroxy-7H-pyrrolo[1,2-a]perimidin-8-yl]-phenylmethanone
SMILESO=C(c1ccccc1)c1c(/N=N/c2cccc(Cl)c2)c(O)n2c1[nH]c1cccc3cccc2c31
InChIInChI=1S/C27H17ClN4O2/c28-18-11-6-12-19(15-18)30-31-24-23(25(33)17-7-2-1-3-8-17)26-29-20-13-4-9-16-10-5-14-21(22(16)20)32(26)27(24)34/h1-15,29,34H/b31-30+
InChIKeyDLFMEWRDICLFFK-NVQSTNCTSA-N
MW464.91 g/mol
LogP7.58
Rot. Bonds4

About [9-[(3-chlorophenyl)diazenyl]-10-hydroxy-7H-pyrrolo[1,2-a]perimidin-8-yl]-phenylmethanone

[9-[(3-chlorophenyl)diazenyl]-10-hydroxy-7H-pyrrolo[1,2-a]perimidin-8-yl]-phenylmethanone (PubChem CID 139224431) has the molecular formula C27H17ClN4O2 and a molecular weight of 464.91 g/mol. Its IUPAC name is [9-[(3-chlorophenyl)diazenyl]-10-hydroxy-7H-pyrrolo[1,2-a]perimidin-8-yl]-phenylmethanone.

Molecular Properties

Compound Name[9-[(3-chlorophenyl)diazenyl]-10-hydroxy-7H-pyrrolo[1,2-a]perimidin-8-yl]-phenylmethanone
PubChem CID139224431
Molecular FormulaC27H17ClN4O2
Molecular Weight464.91 g/mol
Exact Mass464.10
IUPAC Name[9-[(3-chlorophenyl)diazenyl]-10-hydroxy-7H-pyrrolo[1,2-a]perimidin-8-yl]-phenylmethanone
SMILESO=C(c1ccccc1)c1c(/N=N/c2cccc(Cl)c2)c(O)n2c1[nH]c1cccc3cccc2c31
InChIInChI=1S/C27H17ClN4O2/c28-18-11-6-12-19(15-18)30-31-24-23(25(33)17-7-2-1-3-8-17)26-29-20-13-4-9-16-10-5-14-21(22(16)20)32(26)27(24)34/h1-15,29,34H/b31-30+
InChIKeyDLFMEWRDICLFFK-NVQSTNCTSA-N
XLogP7.58
TPSA82.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.91
LogP ≤ 57.58
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

[9-[(4-bromophenyl)diazenyl]-10-hydroxy-7H-pyrrolo[1,2-a]perimidin-8-yl]-phenylmethanone
CID 139224430
[10-[(4-bromophenyl)diazenyl]-9-hydroxy-7H-pyrrolo[1,2-a]perimidin-8-yl]-phenylmethanone
CID 139224463
ethyl 10-hydroxy-9-[(3-nitrophenyl)diazenyl]-7H-pyrrolo[1,2-a]perimidine-8-carboxylate
CID 139230971
4-[(3-chlorophenyl)diazenyl]-3-hydroxy-2-phenyl-1H-pyrazol-5-one
CID 137184042
2-[(3-chlorophenyl)diazenyl]-1,3-diphenylpropane-1,3-dione
CID 12781436
8-[(3-chlorophenyl)iminomethyl]naphthalene-1-carboxylic acid
CID 10733705
3-chloro-N-[(2-oxo-1H-quinolin-3-yl)methylideneamino]benzamide
CID 4120444
indolo[1,2-a]quinolin-6-yl(phenyl)methanone
CID 102044389
3-[(3-carboxyphenyl)diazenyl]-2-hydroxy-1H-indole-5-carboxylic acid
CID 135924021
3-[(3-chlorophenyl)diazenyl]-7-methyl-1H-indol-2-ol
CID 135730473
3-phenyldiazenylbenzoic acid
CID 555783
[2-(4-chlorophenyl)-1-phenyl-4H-cyclopenta[b]quinolin-3-yl]-phenylmethanone
CID 164674818

Frequently Asked Questions

What is the IUPAC name of [9-[(3-chlorophenyl)diazenyl]-10-hydroxy-7H-pyrrolo[1,2-a]perimidin-8-yl]-phenylmethanone?
The IUPAC name of [9-[(3-chlorophenyl)diazenyl]-10-hydroxy-7H-pyrrolo[1,2-a]perimidin-8-yl]-phenylmethanone (CID 139224431) is [9-[(3-chlorophenyl)diazenyl]-10-hydroxy-7H-pyrrolo[1,2-a]perimidin-8-yl]-phenylmethanone.
What is the SMILES notation for [9-[(3-chlorophenyl)diazenyl]-10-hydroxy-7H-pyrrolo[1,2-a]perimidin-8-yl]-phenylmethanone?
The canonical SMILES for [9-[(3-chlorophenyl)diazenyl]-10-hydroxy-7H-pyrrolo[1,2-a]perimidin-8-yl]-phenylmethanone is O=C(c1ccccc1)c1c(/N=N/c2cccc(Cl)c2)c(O)n2c1[nH]c1cccc3cccc2c31.
What is the InChIKey of [9-[(3-chlorophenyl)diazenyl]-10-hydroxy-7H-pyrrolo[1,2-a]perimidin-8-yl]-phenylmethanone?
The InChIKey is DLFMEWRDICLFFK-NVQSTNCTSA-N. The full InChI is InChI=1S/C27H17ClN4O2/c28-18-11-6-12-19(15-18)30-31-24-23(25(33)17-7-2-1-3-8-17)26-29-20-13-4-9-16-10-5-14-21(22(16)20)32(26)27(24)34/h1-15,29,34H/b31-30+.
What are the key properties of [9-[(3-chlorophenyl)diazenyl]-10-hydroxy-7H-pyrrolo[1,2-a]perimidin-8-yl]-phenylmethanone?
[9-[(3-chlorophenyl)diazenyl]-10-hydroxy-7H-pyrrolo[1,2-a]perimidin-8-yl]-phenylmethanone has a molecular weight of 464.91 g/mol, XLogP of 7.58, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[(3-chlorophenyl)diazenyl]-10-hydroxy-7H-pyrrolo[1,2-a]perimidin-8-yl]-phenylmethanone is sourced from PubChem (CID 139224431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).