2-[2,4-dichloro-3-[(4-cyclopropyl-5-oxotetrazol-1-yl)methyl]phenyl]-2-oxoacetaldehyde

C13H10Cl2N4O3 — CID 21360493

IUPAC2-[2,4-dichloro-3-[(4-cyclopropyl-5-oxotetrazol-1-yl)methyl]phenyl]-2-oxoacetaldehyde
SMILESO=CC(=O)c1ccc(Cl)c(Cn2nnn(C3CC3)c2=O)c1Cl
InChIInChI=1S/C13H10Cl2N4O3/c14-10-4-3-8(11(21)6-20)12(15)9(10)5-18-13(22)19(17-16-18)7-1-2-7/h3-4,6-7H,1-2,5H2
InChIKeyYBCQIDBILQUYQY-UHFFFAOYSA-N
MW341.15 g/mol
LogP1.51
Rot. Bonds5

About 2-[2,4-dichloro-3-[(4-cyclopropyl-5-oxotetrazol-1-yl)methyl]phenyl]-2-oxoacetaldehyde

2-[2,4-dichloro-3-[(4-cyclopropyl-5-oxotetrazol-1-yl)methyl]phenyl]-2-oxoacetaldehyde (PubChem CID 21360493) has the molecular formula C13H10Cl2N4O3 and a molecular weight of 341.15 g/mol. Its IUPAC name is 2-[2,4-dichloro-3-[(4-cyclopropyl-5-oxotetrazol-1-yl)methyl]phenyl]-2-oxoacetaldehyde.

Molecular Properties

Compound Name2-[2,4-dichloro-3-[(4-cyclopropyl-5-oxotetrazol-1-yl)methyl]phenyl]-2-oxoacetaldehyde
PubChem CID21360493
Molecular FormulaC13H10Cl2N4O3
Molecular Weight341.15 g/mol
Exact Mass340.01
IUPAC Name2-[2,4-dichloro-3-[(4-cyclopropyl-5-oxotetrazol-1-yl)methyl]phenyl]-2-oxoacetaldehyde
SMILESO=CC(=O)c1ccc(Cl)c(Cn2nnn(C3CC3)c2=O)c1Cl
InChIInChI=1S/C13H10Cl2N4O3/c14-10-4-3-8(11(21)6-20)12(15)9(10)5-18-13(22)19(17-16-18)7-1-2-7/h3-4,6-7H,1-2,5H2
InChIKeyYBCQIDBILQUYQY-UHFFFAOYSA-N
XLogP1.51
TPSA86.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.15
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2,4-dichloro-3-[(4-cyclopropyl-5-oxotetrazol-1-yl)methyl]phenyl]-2-oxoacetaldehyde?
The IUPAC name of 2-[2,4-dichloro-3-[(4-cyclopropyl-5-oxotetrazol-1-yl)methyl]phenyl]-2-oxoacetaldehyde (CID 21360493) is 2-[2,4-dichloro-3-[(4-cyclopropyl-5-oxotetrazol-1-yl)methyl]phenyl]-2-oxoacetaldehyde.
What is the SMILES notation for 2-[2,4-dichloro-3-[(4-cyclopropyl-5-oxotetrazol-1-yl)methyl]phenyl]-2-oxoacetaldehyde?
The canonical SMILES for 2-[2,4-dichloro-3-[(4-cyclopropyl-5-oxotetrazol-1-yl)methyl]phenyl]-2-oxoacetaldehyde is O=CC(=O)c1ccc(Cl)c(Cn2nnn(C3CC3)c2=O)c1Cl.
What is the InChIKey of 2-[2,4-dichloro-3-[(4-cyclopropyl-5-oxotetrazol-1-yl)methyl]phenyl]-2-oxoacetaldehyde?
The InChIKey is YBCQIDBILQUYQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2N4O3/c14-10-4-3-8(11(21)6-20)12(15)9(10)5-18-13(22)19(17-16-18)7-1-2-7/h3-4,6-7H,1-2,5H2.
What are the key properties of 2-[2,4-dichloro-3-[(4-cyclopropyl-5-oxotetrazol-1-yl)methyl]phenyl]-2-oxoacetaldehyde?
2-[2,4-dichloro-3-[(4-cyclopropyl-5-oxotetrazol-1-yl)methyl]phenyl]-2-oxoacetaldehyde has a molecular weight of 341.15 g/mol, XLogP of 1.51, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-dichloro-3-[(4-cyclopropyl-5-oxotetrazol-1-yl)methyl]phenyl]-2-oxoacetaldehyde is sourced from PubChem (CID 21360493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).