3-[[(1R)-2,2-dichlorocyclopropyl]methyl]quinazolin-4-one

C12H10Cl2N2O — CID 9138172

IUPAC3-[[(1R)-2,2-dichlorocyclopropyl]methyl]quinazolin-4-one
SMILESO=c1c2ccccc2ncn1C[C@H]1CC1(Cl)Cl
InChIInChI=1S/C12H10Cl2N2O/c13-12(14)5-8(12)6-16-7-15-10-4-2-1-3-9(10)11(16)17/h1-4,7-8H,5-6H2/t8-/m1/s1
InChIKeyXBJRBGAKGQTOAW-MRVPVSSYSA-N
MW269.13 g/mol
LogP2.59
Rot. Bonds2

About 3-[[(1R)-2,2-dichlorocyclopropyl]methyl]quinazolin-4-one

3-[[(1R)-2,2-dichlorocyclopropyl]methyl]quinazolin-4-one (PubChem CID 9138172) has the molecular formula C12H10Cl2N2O and a molecular weight of 269.13 g/mol. Its IUPAC name is 3-[[(1R)-2,2-dichlorocyclopropyl]methyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[[(1R)-2,2-dichlorocyclopropyl]methyl]quinazolin-4-one
PubChem CID9138172
Molecular FormulaC12H10Cl2N2O
Molecular Weight269.13 g/mol
Exact Mass268.02
IUPAC Name3-[[(1R)-2,2-dichlorocyclopropyl]methyl]quinazolin-4-one
SMILESO=c1c2ccccc2ncn1C[C@H]1CC1(Cl)Cl
InChIInChI=1S/C12H10Cl2N2O/c13-12(14)5-8(12)6-16-7-15-10-4-2-1-3-9(10)11(16)17/h1-4,7-8H,5-6H2/t8-/m1/s1
InChIKeyXBJRBGAKGQTOAW-MRVPVSSYSA-N
XLogP2.59
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.13
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-3-[(2,2-dichlorocyclopropyl)methyl]quinazolin-4-one
CID 16619810
3-(oxiran-2-ylmethyl)quinazolin-4-one
CID 12905622
3-(2-chloroethyl)quinazolin-4-one
CID 4518743
3-(2,3-dihydro-1-benzothiophen-3-ylmethyl)quinazolin-4-one
CID 79343627
3-propylquinazolin-4-one
CID 529124
3-prop-2-ynylquinazolin-4-one
CID 603496
3-[(4-methylphenyl)methyl]quinazolin-4-one
CID 852117
2-(1-adamantyl)-N'-[2-(4-oxoquinazolin-3-yl)acetyl]acetohydrazide
CID 7742280
3-[[1-(2-phenylethyl)piperidin-4-yl]methyl]quinazolin-4-one
CID 139023691
3-(2,2-dihydroxypropyl)quinazolin-4-one
CID 142014716
3-[[1-(5-bromopyrimidin-2-yl)piperidin-4-yl]methyl]quinazolin-4-one
CID 138988371
N-(1-adamantyl)-2-(4-oxoquinazolin-3-yl)ethanesulfonamide
CID 17429775

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R)-2,2-dichlorocyclopropyl]methyl]quinazolin-4-one?
The IUPAC name of 3-[[(1R)-2,2-dichlorocyclopropyl]methyl]quinazolin-4-one (CID 9138172) is 3-[[(1R)-2,2-dichlorocyclopropyl]methyl]quinazolin-4-one.
What is the SMILES notation for 3-[[(1R)-2,2-dichlorocyclopropyl]methyl]quinazolin-4-one?
The canonical SMILES for 3-[[(1R)-2,2-dichlorocyclopropyl]methyl]quinazolin-4-one is O=c1c2ccccc2ncn1C[C@H]1CC1(Cl)Cl.
What is the InChIKey of 3-[[(1R)-2,2-dichlorocyclopropyl]methyl]quinazolin-4-one?
The InChIKey is XBJRBGAKGQTOAW-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H10Cl2N2O/c13-12(14)5-8(12)6-16-7-15-10-4-2-1-3-9(10)11(16)17/h1-4,7-8H,5-6H2/t8-/m1/s1.
What are the key properties of 3-[[(1R)-2,2-dichlorocyclopropyl]methyl]quinazolin-4-one?
3-[[(1R)-2,2-dichlorocyclopropyl]methyl]quinazolin-4-one has a molecular weight of 269.13 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R)-2,2-dichlorocyclopropyl]methyl]quinazolin-4-one is sourced from PubChem (CID 9138172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).