2-chloro-5-(8-methyl-[1,3]dioxolo[4,5-g]phthalazin-5-yl)aniline

C16H12ClN3O2 — CID 18793978

IUPAC2-chloro-5-(8-methyl-[1,3]dioxolo[4,5-g]phthalazin-5-yl)aniline
SMILESCc1nnc(-c2ccc(Cl)c(N)c2)c2cc3c(cc12)OCO3
InChIInChI=1S/C16H12ClN3O2/c1-8-10-5-14-15(22-7-21-14)6-11(10)16(20-19-8)9-2-3-12(17)13(18)4-9/h2-6H,7,18H2,1H3
InChIKeyKWNCGSWAFMCXGV-UHFFFAOYSA-N
MW313.74 g/mol
LogP3.57
Rot. Bonds1

About 2-chloro-5-(8-methyl-[1,3]dioxolo[4,5-g]phthalazin-5-yl)aniline

2-chloro-5-(8-methyl-[1,3]dioxolo[4,5-g]phthalazin-5-yl)aniline (PubChem CID 18793978) has the molecular formula C16H12ClN3O2 and a molecular weight of 313.74 g/mol. Its IUPAC name is 2-chloro-5-(8-methyl-[1,3]dioxolo[4,5-g]phthalazin-5-yl)aniline.

Molecular Properties

Compound Name2-chloro-5-(8-methyl-[1,3]dioxolo[4,5-g]phthalazin-5-yl)aniline
PubChem CID18793978
Molecular FormulaC16H12ClN3O2
Molecular Weight313.74 g/mol
Exact Mass313.06
IUPAC Name2-chloro-5-(8-methyl-[1,3]dioxolo[4,5-g]phthalazin-5-yl)aniline
SMILESCc1nnc(-c2ccc(Cl)c(N)c2)c2cc3c(cc12)OCO3
InChIInChI=1S/C16H12ClN3O2/c1-8-10-5-14-15(22-7-21-14)6-11(10)16(20-19-8)9-2-3-12(17)13(18)4-9/h2-6H,7,18H2,1H3
InChIKeyKWNCGSWAFMCXGV-UHFFFAOYSA-N
XLogP3.57
TPSA70.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.74
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(8-methyl-[1,3]dioxolo[4,5-g]phthalazin-5-yl)aniline?
The IUPAC name of 2-chloro-5-(8-methyl-[1,3]dioxolo[4,5-g]phthalazin-5-yl)aniline (CID 18793978) is 2-chloro-5-(8-methyl-[1,3]dioxolo[4,5-g]phthalazin-5-yl)aniline.
What is the SMILES notation for 2-chloro-5-(8-methyl-[1,3]dioxolo[4,5-g]phthalazin-5-yl)aniline?
The canonical SMILES for 2-chloro-5-(8-methyl-[1,3]dioxolo[4,5-g]phthalazin-5-yl)aniline is Cc1nnc(-c2ccc(Cl)c(N)c2)c2cc3c(cc12)OCO3.
What is the InChIKey of 2-chloro-5-(8-methyl-[1,3]dioxolo[4,5-g]phthalazin-5-yl)aniline?
The InChIKey is KWNCGSWAFMCXGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O2/c1-8-10-5-14-15(22-7-21-14)6-11(10)16(20-19-8)9-2-3-12(17)13(18)4-9/h2-6H,7,18H2,1H3.
What are the key properties of 2-chloro-5-(8-methyl-[1,3]dioxolo[4,5-g]phthalazin-5-yl)aniline?
2-chloro-5-(8-methyl-[1,3]dioxolo[4,5-g]phthalazin-5-yl)aniline has a molecular weight of 313.74 g/mol, XLogP of 3.57, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(8-methyl-[1,3]dioxolo[4,5-g]phthalazin-5-yl)aniline is sourced from PubChem (CID 18793978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).