bromomethylbenzene;1-hydroxypyrrole-2-carbonitrile;1-phenylmethoxypyrrole-2-carbonitrile;1-phenylmethoxypyrrole-2-carboxylic acid

C36H32BrN5O5 — CID 161171833

IUPACbromomethylbenzene;1-hydroxypyrrole-2-carbonitrile;1-phenylmethoxypyrrole-2-carbonitrile;1-phenylmethoxypyrrole-2-carboxylic acid
SMILESBrCc1ccccc1.N#Cc1cccn1O.N#Cc1cccn1OCc1ccccc1.O=C(O)c1cccn1OCc1ccccc1
InChIInChI=1S/C12H10N2O.C12H11NO3.C7H7Br.C5H4N2O/c13-9-12-7-4-8-14(12)15-10-11-5-2-1-3-6-11;14-12(15)11-7-4-8-13(11)16-9-10-5-2-1-3-6-10;8-6-7-4-2-1-3-5-7;6-4-5-2-1-3-7(5)8/h1-8H,10H2;1-8H,9H2,(H,14,15);1-5H,6H2;1-3,8H
InChIKeyURHAJKJPRPWULY-UHFFFAOYSA-N
MW694.59 g/mol
LogP6.98
Rot. Bonds8

About bromomethylbenzene;1-hydroxypyrrole-2-carbonitrile;1-phenylmethoxypyrrole-2-carbonitrile;1-phenylmethoxypyrrole-2-carboxylic acid

bromomethylbenzene;1-hydroxypyrrole-2-carbonitrile;1-phenylmethoxypyrrole-2-carbonitrile;1-phenylmethoxypyrrole-2-carboxylic acid (PubChem CID 161171833) has the molecular formula C36H32BrN5O5 and a molecular weight of 694.59 g/mol. Its IUPAC name is bromomethylbenzene;1-hydroxypyrrole-2-carbonitrile;1-phenylmethoxypyrrole-2-carbonitrile;1-phenylmethoxypyrrole-2-carboxylic acid.

Molecular Properties

Compound Namebromomethylbenzene;1-hydroxypyrrole-2-carbonitrile;1-phenylmethoxypyrrole-2-carbonitrile;1-phenylmethoxypyrrole-2-carboxylic acid
PubChem CID161171833
Molecular FormulaC36H32BrN5O5
Molecular Weight694.59 g/mol
Exact Mass693.16
IUPAC Namebromomethylbenzene;1-hydroxypyrrole-2-carbonitrile;1-phenylmethoxypyrrole-2-carbonitrile;1-phenylmethoxypyrrole-2-carboxylic acid
SMILESBrCc1ccccc1.N#Cc1cccn1O.N#Cc1cccn1OCc1ccccc1.O=C(O)c1cccn1OCc1ccccc1
InChIInChI=1S/C12H10N2O.C12H11NO3.C7H7Br.C5H4N2O/c13-9-12-7-4-8-14(12)15-10-11-5-2-1-3-6-11;14-12(15)11-7-4-8-13(11)16-9-10-5-2-1-3-6-10;8-6-7-4-2-1-3-5-7;6-4-5-2-1-3-7(5)8/h1-8H,10H2;1-8H,9H2,(H,14,15);1-5H,6H2;1-3,8H
InChIKeyURHAJKJPRPWULY-UHFFFAOYSA-N
XLogP6.98
TPSA138.36 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.59
LogP ≤ 56.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bromomethylbenzene;1-hydroxypyrrole-2-carbonitrile;1-phenylmethoxypyrrole-2-carbonitrile;1-phenylmethoxypyrrole-2-carboxylic acid?
The IUPAC name of bromomethylbenzene;1-hydroxypyrrole-2-carbonitrile;1-phenylmethoxypyrrole-2-carbonitrile;1-phenylmethoxypyrrole-2-carboxylic acid (CID 161171833) is bromomethylbenzene;1-hydroxypyrrole-2-carbonitrile;1-phenylmethoxypyrrole-2-carbonitrile;1-phenylmethoxypyrrole-2-carboxylic acid.
What is the SMILES notation for bromomethylbenzene;1-hydroxypyrrole-2-carbonitrile;1-phenylmethoxypyrrole-2-carbonitrile;1-phenylmethoxypyrrole-2-carboxylic acid?
The canonical SMILES for bromomethylbenzene;1-hydroxypyrrole-2-carbonitrile;1-phenylmethoxypyrrole-2-carbonitrile;1-phenylmethoxypyrrole-2-carboxylic acid is BrCc1ccccc1.N#Cc1cccn1O.N#Cc1cccn1OCc1ccccc1.O=C(O)c1cccn1OCc1ccccc1.
What is the InChIKey of bromomethylbenzene;1-hydroxypyrrole-2-carbonitrile;1-phenylmethoxypyrrole-2-carbonitrile;1-phenylmethoxypyrrole-2-carboxylic acid?
The InChIKey is URHAJKJPRPWULY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O.C12H11NO3.C7H7Br.C5H4N2O/c13-9-12-7-4-8-14(12)15-10-11-5-2-1-3-6-11;14-12(15)11-7-4-8-13(11)16-9-10-5-2-1-3-6-10;8-6-7-4-2-1-3-5-7;6-4-5-2-1-3-7(5)8/h1-8H,10H2;1-8H,9H2,(H,14,15);1-5H,6H2;1-3,8H.
What are the key properties of bromomethylbenzene;1-hydroxypyrrole-2-carbonitrile;1-phenylmethoxypyrrole-2-carbonitrile;1-phenylmethoxypyrrole-2-carboxylic acid?
bromomethylbenzene;1-hydroxypyrrole-2-carbonitrile;1-phenylmethoxypyrrole-2-carbonitrile;1-phenylmethoxypyrrole-2-carboxylic acid has a molecular weight of 694.59 g/mol, XLogP of 6.98, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bromomethylbenzene;1-hydroxypyrrole-2-carbonitrile;1-phenylmethoxypyrrole-2-carbonitrile;1-phenylmethoxypyrrole-2-carboxylic acid is sourced from PubChem (CID 161171833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).