3-[(Z)-2-iodo-3-phenylprop-2-enyl]-4-oxoquinazoline-2-carbonitrile

C18H12IN3O — CID 11429869

IUPAC3-[(Z)-2-iodo-3-phenylprop-2-enyl]-4-oxoquinazoline-2-carbonitrile
SMILESN#Cc1nc2ccccc2c(=O)n1C/C(I)=C/c1ccccc1
InChIInChI=1S/C18H12IN3O/c19-14(10-13-6-2-1-3-7-13)12-22-17(11-20)21-16-9-5-4-8-15(16)18(22)23/h1-10H,12H2/b14-10-
InChIKeyXZHLHINWNOKRKM-UVTDQMKNSA-N
MW413.22 g/mol
LogP3.74
Rot. Bonds3

About 3-[(Z)-2-iodo-3-phenylprop-2-enyl]-4-oxoquinazoline-2-carbonitrile

3-[(Z)-2-iodo-3-phenylprop-2-enyl]-4-oxoquinazoline-2-carbonitrile (PubChem CID 11429869) has the molecular formula C18H12IN3O and a molecular weight of 413.22 g/mol. Its IUPAC name is 3-[(Z)-2-iodo-3-phenylprop-2-enyl]-4-oxoquinazoline-2-carbonitrile.

Molecular Properties

Compound Name3-[(Z)-2-iodo-3-phenylprop-2-enyl]-4-oxoquinazoline-2-carbonitrile
PubChem CID11429869
Molecular FormulaC18H12IN3O
Molecular Weight413.22 g/mol
Exact Mass413.00
IUPAC Name3-[(Z)-2-iodo-3-phenylprop-2-enyl]-4-oxoquinazoline-2-carbonitrile
SMILESN#Cc1nc2ccccc2c(=O)n1C/C(I)=C/c1ccccc1
InChIInChI=1S/C18H12IN3O/c19-14(10-13-6-2-1-3-7-13)12-22-17(11-20)21-16-9-5-4-8-15(16)18(22)23/h1-10H,12H2/b14-10-
InChIKeyXZHLHINWNOKRKM-UVTDQMKNSA-N
XLogP3.74
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.22
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-ethyl-4-oxoquinazoline-2-carbonitrile
CID 10655605
3-(furan-2-ylmethyl)-4-oxoquinazoline-2-carbonitrile
CID 86081653
3-[2-[(E)-2-(3-cyanophenyl)ethenyl]-4-oxoquinazolin-3-yl]propanoic acid
CID 36979873
3-(2-hydroxyethyl)-2-(2-phenylethenyl)quinazolin-4-one
CID 71374590
2-(2-methyl-4-oxoquinazolin-3-yl)acetate
CID 6971388
2-[2-(4-hydroxyphenyl)-4-oxoquinazolin-3-yl]acetonitrile
CID 137155254
2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-3-ethylquinazolin-4-one
CID 135544846
2-(2-phenylethenyl)-3-(2-phenylethyl)quinazolin-4-one
CID 2940266
1-benzylbenzimidazole-2-carbonitrile
CID 15363638
2-(2-methylsulfanyl-4-oxoquinazolin-3-yl)acetic acid
CID 94075132
3-(2-hydroxyethyl)-2-[2-[3-(2-hydroxyethyl)-4-oxoquinazolin-2-yl]ethyl]quinazolin-4-one
CID 139233007
4-[2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetyl]benzonitrile
CID 2386839

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-2-iodo-3-phenylprop-2-enyl]-4-oxoquinazoline-2-carbonitrile?
The IUPAC name of 3-[(Z)-2-iodo-3-phenylprop-2-enyl]-4-oxoquinazoline-2-carbonitrile (CID 11429869) is 3-[(Z)-2-iodo-3-phenylprop-2-enyl]-4-oxoquinazoline-2-carbonitrile.
What is the SMILES notation for 3-[(Z)-2-iodo-3-phenylprop-2-enyl]-4-oxoquinazoline-2-carbonitrile?
The canonical SMILES for 3-[(Z)-2-iodo-3-phenylprop-2-enyl]-4-oxoquinazoline-2-carbonitrile is N#Cc1nc2ccccc2c(=O)n1C/C(I)=C/c1ccccc1.
What is the InChIKey of 3-[(Z)-2-iodo-3-phenylprop-2-enyl]-4-oxoquinazoline-2-carbonitrile?
The InChIKey is XZHLHINWNOKRKM-UVTDQMKNSA-N. The full InChI is InChI=1S/C18H12IN3O/c19-14(10-13-6-2-1-3-7-13)12-22-17(11-20)21-16-9-5-4-8-15(16)18(22)23/h1-10H,12H2/b14-10-.
What are the key properties of 3-[(Z)-2-iodo-3-phenylprop-2-enyl]-4-oxoquinazoline-2-carbonitrile?
3-[(Z)-2-iodo-3-phenylprop-2-enyl]-4-oxoquinazoline-2-carbonitrile has a molecular weight of 413.22 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-2-iodo-3-phenylprop-2-enyl]-4-oxoquinazoline-2-carbonitrile is sourced from PubChem (CID 11429869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).