3-butyl-6-chloro-1H-quinazoline-2,4-dione

C12H13ClN2O2 — CID 58822013

IUPAC3-butyl-6-chloro-1H-quinazoline-2,4-dione
SMILESCCCCn1c(=O)[nH]c2ccc(Cl)cc2c1=O
InChIInChI=1S/C12H13ClN2O2/c1-2-3-6-15-11(16)9-7-8(13)4-5-10(9)14-12(15)17/h4-5,7H,2-3,6H2,1H3,(H,14,17)
InChIKeyJKZDPGYTFBCERX-UHFFFAOYSA-N
MW252.70 g/mol
LogP2.14
Rot. Bonds3

About 3-butyl-6-chloro-1H-quinazoline-2,4-dione

3-butyl-6-chloro-1H-quinazoline-2,4-dione (PubChem CID 58822013) has the molecular formula C12H13ClN2O2 and a molecular weight of 252.70 g/mol. Its IUPAC name is 3-butyl-6-chloro-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name3-butyl-6-chloro-1H-quinazoline-2,4-dione
PubChem CID58822013
Molecular FormulaC12H13ClN2O2
Molecular Weight252.70 g/mol
Exact Mass252.07
IUPAC Name3-butyl-6-chloro-1H-quinazoline-2,4-dione
SMILESCCCCn1c(=O)[nH]c2ccc(Cl)cc2c1=O
InChIInChI=1S/C12H13ClN2O2/c1-2-3-6-15-11(16)9-7-8(13)4-5-10(9)14-12(15)17/h4-5,7H,2-3,6H2,1H3,(H,14,17)
InChIKeyJKZDPGYTFBCERX-UHFFFAOYSA-N
XLogP2.14
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-6-chloro-1H-quinazoline-2,4-dione?
The IUPAC name of 3-butyl-6-chloro-1H-quinazoline-2,4-dione (CID 58822013) is 3-butyl-6-chloro-1H-quinazoline-2,4-dione.
What is the SMILES notation for 3-butyl-6-chloro-1H-quinazoline-2,4-dione?
The canonical SMILES for 3-butyl-6-chloro-1H-quinazoline-2,4-dione is CCCCn1c(=O)[nH]c2ccc(Cl)cc2c1=O.
What is the InChIKey of 3-butyl-6-chloro-1H-quinazoline-2,4-dione?
The InChIKey is JKZDPGYTFBCERX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O2/c1-2-3-6-15-11(16)9-7-8(13)4-5-10(9)14-12(15)17/h4-5,7H,2-3,6H2,1H3,(H,14,17).
What are the key properties of 3-butyl-6-chloro-1H-quinazoline-2,4-dione?
3-butyl-6-chloro-1H-quinazoline-2,4-dione has a molecular weight of 252.70 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-6-chloro-1H-quinazoline-2,4-dione is sourced from PubChem (CID 58822013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).