(6-chloro-3-methyl-9H-[1,2]dioxino[3,4-b]indol-4-yl)-phenylmethanone

C18H12ClNO3 — CID 135264275

IUPAC(6-chloro-3-methyl-9H-[1,2]dioxino[3,4-b]indol-4-yl)-phenylmethanone
SMILESCC1=C(C(=O)c2ccccc2)c2c([nH]c3ccc(Cl)cc23)OO1
InChIInChI=1S/C18H12ClNO3/c1-10-15(17(21)11-5-3-2-4-6-11)16-13-9-12(19)7-8-14(13)20-18(16)23-22-10/h2-9,20H,1H3
InChIKeyRXBCERCYOSYWGC-UHFFFAOYSA-N
MW325.75 g/mol
LogP4.76
Rot. Bonds2

About (6-chloro-3-methyl-9H-[1,2]dioxino[3,4-b]indol-4-yl)-phenylmethanone

(6-chloro-3-methyl-9H-[1,2]dioxino[3,4-b]indol-4-yl)-phenylmethanone (PubChem CID 135264275) has the molecular formula C18H12ClNO3 and a molecular weight of 325.75 g/mol. Its IUPAC name is (6-chloro-3-methyl-9H-[1,2]dioxino[3,4-b]indol-4-yl)-phenylmethanone.

Molecular Properties

Compound Name(6-chloro-3-methyl-9H-[1,2]dioxino[3,4-b]indol-4-yl)-phenylmethanone
PubChem CID135264275
Molecular FormulaC18H12ClNO3
Molecular Weight325.75 g/mol
Exact Mass325.05
IUPAC Name(6-chloro-3-methyl-9H-[1,2]dioxino[3,4-b]indol-4-yl)-phenylmethanone
SMILESCC1=C(C(=O)c2ccccc2)c2c([nH]c3ccc(Cl)cc23)OO1
InChIInChI=1S/C18H12ClNO3/c1-10-15(17(21)11-5-3-2-4-6-11)16-13-9-12(19)7-8-14(13)20-18(16)23-22-10/h2-9,20H,1H3
InChIKeyRXBCERCYOSYWGC-UHFFFAOYSA-N
XLogP4.76
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.75
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6-chloro-3-methyl-9H-[1,2]dioxino[3,4-b]indol-4-yl)-phenylmethanone?
The IUPAC name of (6-chloro-3-methyl-9H-[1,2]dioxino[3,4-b]indol-4-yl)-phenylmethanone (CID 135264275) is (6-chloro-3-methyl-9H-[1,2]dioxino[3,4-b]indol-4-yl)-phenylmethanone.
What is the SMILES notation for (6-chloro-3-methyl-9H-[1,2]dioxino[3,4-b]indol-4-yl)-phenylmethanone?
The canonical SMILES for (6-chloro-3-methyl-9H-[1,2]dioxino[3,4-b]indol-4-yl)-phenylmethanone is CC1=C(C(=O)c2ccccc2)c2c([nH]c3ccc(Cl)cc23)OO1.
What is the InChIKey of (6-chloro-3-methyl-9H-[1,2]dioxino[3,4-b]indol-4-yl)-phenylmethanone?
The InChIKey is RXBCERCYOSYWGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClNO3/c1-10-15(17(21)11-5-3-2-4-6-11)16-13-9-12(19)7-8-14(13)20-18(16)23-22-10/h2-9,20H,1H3.
What are the key properties of (6-chloro-3-methyl-9H-[1,2]dioxino[3,4-b]indol-4-yl)-phenylmethanone?
(6-chloro-3-methyl-9H-[1,2]dioxino[3,4-b]indol-4-yl)-phenylmethanone has a molecular weight of 325.75 g/mol, XLogP of 4.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-3-methyl-9H-[1,2]dioxino[3,4-b]indol-4-yl)-phenylmethanone is sourced from PubChem (CID 135264275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).