(Z)-3-[1-(4-bromophenyl)pyrrol-2-yl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide

C19H14BrN3O2 — CID 1257547

IUPAC(Z)-3-[1-(4-bromophenyl)pyrrol-2-yl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
SMILESN#C/C(=C/c1cccn1-c1ccc(Br)cc1)C(=O)NCc1ccco1
InChIInChI=1S/C19H14BrN3O2/c20-15-5-7-16(8-6-15)23-9-1-3-17(23)11-14(12-21)19(24)22-13-18-4-2-10-25-18/h1-11H,13H2,(H,22,24)/b14-11-
InChIKeyPLLIVFPJHKEXLL-KAMYIIQDSA-N
MW396.24 g/mol
LogP4.06
Rot. Bonds5

About (Z)-3-[1-(4-bromophenyl)pyrrol-2-yl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide

(Z)-3-[1-(4-bromophenyl)pyrrol-2-yl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide (PubChem CID 1257547) has the molecular formula C19H14BrN3O2 and a molecular weight of 396.24 g/mol. Its IUPAC name is (Z)-3-[1-(4-bromophenyl)pyrrol-2-yl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[1-(4-bromophenyl)pyrrol-2-yl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
PubChem CID1257547
Molecular FormulaC19H14BrN3O2
Molecular Weight396.24 g/mol
Exact Mass395.03
IUPAC Name(Z)-3-[1-(4-bromophenyl)pyrrol-2-yl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
SMILESN#C/C(=C/c1cccn1-c1ccc(Br)cc1)C(=O)NCc1ccco1
InChIInChI=1S/C19H14BrN3O2/c20-15-5-7-16(8-6-15)23-9-1-3-17(23)11-14(12-21)19(24)22-13-18-4-2-10-25-18/h1-11H,13H2,(H,22,24)/b14-11-
InChIKeyPLLIVFPJHKEXLL-KAMYIIQDSA-N
XLogP4.06
TPSA70.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.24
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[1-(4-bromophenyl)pyrrol-2-yl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide?
The IUPAC name of (Z)-3-[1-(4-bromophenyl)pyrrol-2-yl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide (CID 1257547) is (Z)-3-[1-(4-bromophenyl)pyrrol-2-yl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-[1-(4-bromophenyl)pyrrol-2-yl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide?
The canonical SMILES for (Z)-3-[1-(4-bromophenyl)pyrrol-2-yl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide is N#C/C(=C/c1cccn1-c1ccc(Br)cc1)C(=O)NCc1ccco1.
What is the InChIKey of (Z)-3-[1-(4-bromophenyl)pyrrol-2-yl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide?
The InChIKey is PLLIVFPJHKEXLL-KAMYIIQDSA-N. The full InChI is InChI=1S/C19H14BrN3O2/c20-15-5-7-16(8-6-15)23-9-1-3-17(23)11-14(12-21)19(24)22-13-18-4-2-10-25-18/h1-11H,13H2,(H,22,24)/b14-11-.
What are the key properties of (Z)-3-[1-(4-bromophenyl)pyrrol-2-yl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide?
(Z)-3-[1-(4-bromophenyl)pyrrol-2-yl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide has a molecular weight of 396.24 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[1-(4-bromophenyl)pyrrol-2-yl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 1257547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).