(2-chloropyrimidin-4-yl)-(4-isocyanophenyl)methanone

C12H6ClN3O — CID 155631250

IUPAC(2-chloropyrimidin-4-yl)-(4-isocyanophenyl)methanone
SMILES[C-]#[N+]c1ccc(C(=O)c2ccnc(Cl)n2)cc1
InChIInChI=1S/C12H6ClN3O/c1-14-9-4-2-8(3-5-9)11(17)10-6-7-15-12(13)16-10/h2-7H
InChIKeyVEYYXSTYDRQSRI-UHFFFAOYSA-N
MW243.65 g/mol
LogP2.91
Rot. Bonds2

About (2-chloropyrimidin-4-yl)-(4-isocyanophenyl)methanone

(2-chloropyrimidin-4-yl)-(4-isocyanophenyl)methanone (PubChem CID 155631250) has the molecular formula C12H6ClN3O and a molecular weight of 243.65 g/mol. Its IUPAC name is (2-chloropyrimidin-4-yl)-(4-isocyanophenyl)methanone.

Molecular Properties

Compound Name(2-chloropyrimidin-4-yl)-(4-isocyanophenyl)methanone
PubChem CID155631250
Molecular FormulaC12H6ClN3O
Molecular Weight243.65 g/mol
Exact Mass243.02
IUPAC Name(2-chloropyrimidin-4-yl)-(4-isocyanophenyl)methanone
SMILES[C-]#[N+]c1ccc(C(=O)c2ccnc(Cl)n2)cc1
InChIInChI=1S/C12H6ClN3O/c1-14-9-4-2-8(3-5-9)11(17)10-6-7-15-12(13)16-10/h2-7H
InChIKeyVEYYXSTYDRQSRI-UHFFFAOYSA-N
XLogP2.91
TPSA47.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.65
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-chloropyrimidin-4-yl)-(4-isocyanophenyl)methanone?
The IUPAC name of (2-chloropyrimidin-4-yl)-(4-isocyanophenyl)methanone (CID 155631250) is (2-chloropyrimidin-4-yl)-(4-isocyanophenyl)methanone.
What is the SMILES notation for (2-chloropyrimidin-4-yl)-(4-isocyanophenyl)methanone?
The canonical SMILES for (2-chloropyrimidin-4-yl)-(4-isocyanophenyl)methanone is [C-]#[N+]c1ccc(C(=O)c2ccnc(Cl)n2)cc1.
What is the InChIKey of (2-chloropyrimidin-4-yl)-(4-isocyanophenyl)methanone?
The InChIKey is VEYYXSTYDRQSRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6ClN3O/c1-14-9-4-2-8(3-5-9)11(17)10-6-7-15-12(13)16-10/h2-7H.
What are the key properties of (2-chloropyrimidin-4-yl)-(4-isocyanophenyl)methanone?
(2-chloropyrimidin-4-yl)-(4-isocyanophenyl)methanone has a molecular weight of 243.65 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloropyrimidin-4-yl)-(4-isocyanophenyl)methanone is sourced from PubChem (CID 155631250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).