4-amino-5-(4-bromobenzoyl)-1-(4-bromophenyl)-2-methylpyrrole-3-carbonitrile

C19H13Br2N3O — CID 1207827

IUPAC4-amino-5-(4-bromobenzoyl)-1-(4-bromophenyl)-2-methylpyrrole-3-carbonitrile
SMILESCc1c(C#N)c(N)c(C(=O)c2ccc(Br)cc2)n1-c1ccc(Br)cc1
InChIInChI=1S/C19H13Br2N3O/c1-11-16(10-22)17(23)18(19(25)12-2-4-13(20)5-3-12)24(11)15-8-6-14(21)7-9-15/h2-9H,23H2,1H3
InChIKeyMNZFZOLJVOULHL-UHFFFAOYSA-N
MW459.14 g/mol
LogP5.00
Rot. Bonds3

About 4-amino-5-(4-bromobenzoyl)-1-(4-bromophenyl)-2-methylpyrrole-3-carbonitrile

4-amino-5-(4-bromobenzoyl)-1-(4-bromophenyl)-2-methylpyrrole-3-carbonitrile (PubChem CID 1207827) has the molecular formula C19H13Br2N3O and a molecular weight of 459.14 g/mol. Its IUPAC name is 4-amino-5-(4-bromobenzoyl)-1-(4-bromophenyl)-2-methylpyrrole-3-carbonitrile.

Molecular Properties

Compound Name4-amino-5-(4-bromobenzoyl)-1-(4-bromophenyl)-2-methylpyrrole-3-carbonitrile
PubChem CID1207827
Molecular FormulaC19H13Br2N3O
Molecular Weight459.14 g/mol
Exact Mass456.94
IUPAC Name4-amino-5-(4-bromobenzoyl)-1-(4-bromophenyl)-2-methylpyrrole-3-carbonitrile
SMILESCc1c(C#N)c(N)c(C(=O)c2ccc(Br)cc2)n1-c1ccc(Br)cc1
InChIInChI=1S/C19H13Br2N3O/c1-11-16(10-22)17(23)18(19(25)12-2-4-13(20)5-3-12)24(11)15-8-6-14(21)7-9-15/h2-9H,23H2,1H3
InChIKeyMNZFZOLJVOULHL-UHFFFAOYSA-N
XLogP5.00
TPSA71.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.14
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-(4-bromobenzoyl)-1-(4-bromophenyl)-2-methylpyrrole-3-carbonitrile?
The IUPAC name of 4-amino-5-(4-bromobenzoyl)-1-(4-bromophenyl)-2-methylpyrrole-3-carbonitrile (CID 1207827) is 4-amino-5-(4-bromobenzoyl)-1-(4-bromophenyl)-2-methylpyrrole-3-carbonitrile.
What is the SMILES notation for 4-amino-5-(4-bromobenzoyl)-1-(4-bromophenyl)-2-methylpyrrole-3-carbonitrile?
The canonical SMILES for 4-amino-5-(4-bromobenzoyl)-1-(4-bromophenyl)-2-methylpyrrole-3-carbonitrile is Cc1c(C#N)c(N)c(C(=O)c2ccc(Br)cc2)n1-c1ccc(Br)cc1.
What is the InChIKey of 4-amino-5-(4-bromobenzoyl)-1-(4-bromophenyl)-2-methylpyrrole-3-carbonitrile?
The InChIKey is MNZFZOLJVOULHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Br2N3O/c1-11-16(10-22)17(23)18(19(25)12-2-4-13(20)5-3-12)24(11)15-8-6-14(21)7-9-15/h2-9H,23H2,1H3.
What are the key properties of 4-amino-5-(4-bromobenzoyl)-1-(4-bromophenyl)-2-methylpyrrole-3-carbonitrile?
4-amino-5-(4-bromobenzoyl)-1-(4-bromophenyl)-2-methylpyrrole-3-carbonitrile has a molecular weight of 459.14 g/mol, XLogP of 5.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-(4-bromobenzoyl)-1-(4-bromophenyl)-2-methylpyrrole-3-carbonitrile is sourced from PubChem (CID 1207827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).