3-chloro-4-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)cyclobut-3-ene-1,2-dione

C19H17ClO2 — CID 19807614

IUPAC3-chloro-4-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)cyclobut-3-ene-1,2-dione
SMILESCc1cc(-c2c(Cl)c(=O)c2=O)c2c(C)ccc(C(C)C)cc1-2
InChIInChI=1S/C19H17ClO2/c1-9(2)12-6-5-10(3)15-13(8-12)11(4)7-14(15)16-17(20)19(22)18(16)21/h5-9H,1-4H3
InChIKeyAGHLPUKWBHXXPN-UHFFFAOYSA-N
MW312.80 g/mol
LogP4.45
Rot. Bonds2

About 3-chloro-4-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)cyclobut-3-ene-1,2-dione

3-chloro-4-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)cyclobut-3-ene-1,2-dione (PubChem CID 19807614) has the molecular formula C19H17ClO2 and a molecular weight of 312.80 g/mol. Its IUPAC name is 3-chloro-4-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-chloro-4-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)cyclobut-3-ene-1,2-dione
PubChem CID19807614
Molecular FormulaC19H17ClO2
Molecular Weight312.80 g/mol
Exact Mass312.09
IUPAC Name3-chloro-4-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)cyclobut-3-ene-1,2-dione
SMILESCc1cc(-c2c(Cl)c(=O)c2=O)c2c(C)ccc(C(C)C)cc1-2
InChIInChI=1S/C19H17ClO2/c1-9(2)12-6-5-10(3)15-13(8-12)11(4)7-14(15)16-17(20)19(22)18(16)21/h5-9H,1-4H3
InChIKeyAGHLPUKWBHXXPN-UHFFFAOYSA-N
XLogP4.45
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-chloro-4-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)cyclobut-3-ene-1,2-dione (CID 19807614) is 3-chloro-4-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-chloro-4-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-chloro-4-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)cyclobut-3-ene-1,2-dione is Cc1cc(-c2c(Cl)c(=O)c2=O)c2c(C)ccc(C(C)C)cc1-2.
What is the InChIKey of 3-chloro-4-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)cyclobut-3-ene-1,2-dione?
The InChIKey is AGHLPUKWBHXXPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClO2/c1-9(2)12-6-5-10(3)15-13(8-12)11(4)7-14(15)16-17(20)19(22)18(16)21/h5-9H,1-4H3.
What are the key properties of 3-chloro-4-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)cyclobut-3-ene-1,2-dione?
3-chloro-4-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)cyclobut-3-ene-1,2-dione has a molecular weight of 312.80 g/mol, XLogP of 4.45, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 19807614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).