(2R)-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)-3-[(1S,2R)-2-methylcyclopropyl]-3-oxopropanenitrile

C15H12ClN3O2 — CID 137021651

IUPAC(2R)-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)-3-[(1S,2R)-2-methylcyclopropyl]-3-oxopropanenitrile
SMILESC[C@@H]1C[C@@H]1C(=O)[C@H](C#N)c1nc2cc(Cl)ccc2c(=O)[nH]1
InChIInChI=1S/C15H12ClN3O2/c1-7-4-10(7)13(20)11(6-17)14-18-12-5-8(16)2-3-9(12)15(21)19-14/h2-3,5,7,10-11H,4H2,1H3,(H,18,19,21)/t7-,10+,11+/m1/s1
InChIKeyCCBCTPQZCWLPDL-GGVZMXCHSA-N
MW301.73 g/mol
LogP2.41
Rot. Bonds3

About (2R)-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)-3-[(1S,2R)-2-methylcyclopropyl]-3-oxopropanenitrile

(2R)-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)-3-[(1S,2R)-2-methylcyclopropyl]-3-oxopropanenitrile (PubChem CID 137021651) has the molecular formula C15H12ClN3O2 and a molecular weight of 301.73 g/mol. Its IUPAC name is (2R)-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)-3-[(1S,2R)-2-methylcyclopropyl]-3-oxopropanenitrile.

Molecular Properties

Compound Name(2R)-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)-3-[(1S,2R)-2-methylcyclopropyl]-3-oxopropanenitrile
PubChem CID137021651
Molecular FormulaC15H12ClN3O2
Molecular Weight301.73 g/mol
Exact Mass301.06
IUPAC Name(2R)-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)-3-[(1S,2R)-2-methylcyclopropyl]-3-oxopropanenitrile
SMILESC[C@@H]1C[C@@H]1C(=O)[C@H](C#N)c1nc2cc(Cl)ccc2c(=O)[nH]1
InChIInChI=1S/C15H12ClN3O2/c1-7-4-10(7)13(20)11(6-17)14-18-12-5-8(16)2-3-9(12)15(21)19-14/h2-3,5,7,10-11H,4H2,1H3,(H,18,19,21)/t7-,10+,11+/m1/s1
InChIKeyCCBCTPQZCWLPDL-GGVZMXCHSA-N
XLogP2.41
TPSA86.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.73
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)-3-[(1S,2R)-2-methylcyclopropyl]-3-oxopropanenitrile?
The IUPAC name of (2R)-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)-3-[(1S,2R)-2-methylcyclopropyl]-3-oxopropanenitrile (CID 137021651) is (2R)-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)-3-[(1S,2R)-2-methylcyclopropyl]-3-oxopropanenitrile.
What is the SMILES notation for (2R)-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)-3-[(1S,2R)-2-methylcyclopropyl]-3-oxopropanenitrile?
The canonical SMILES for (2R)-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)-3-[(1S,2R)-2-methylcyclopropyl]-3-oxopropanenitrile is C[C@@H]1C[C@@H]1C(=O)[C@H](C#N)c1nc2cc(Cl)ccc2c(=O)[nH]1.
What is the InChIKey of (2R)-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)-3-[(1S,2R)-2-methylcyclopropyl]-3-oxopropanenitrile?
The InChIKey is CCBCTPQZCWLPDL-GGVZMXCHSA-N. The full InChI is InChI=1S/C15H12ClN3O2/c1-7-4-10(7)13(20)11(6-17)14-18-12-5-8(16)2-3-9(12)15(21)19-14/h2-3,5,7,10-11H,4H2,1H3,(H,18,19,21)/t7-,10+,11+/m1/s1.
What are the key properties of (2R)-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)-3-[(1S,2R)-2-methylcyclopropyl]-3-oxopropanenitrile?
(2R)-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)-3-[(1S,2R)-2-methylcyclopropyl]-3-oxopropanenitrile has a molecular weight of 301.73 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(7-chloro-4-oxo-3H-quinazolin-2-yl)-3-[(1S,2R)-2-methylcyclopropyl]-3-oxopropanenitrile is sourced from PubChem (CID 137021651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).