2-(2,6-dichloro-4-nitrophenyl)-4-(1-methylcyclopropyl)isoquinolin-1-one

C19H14Cl2N2O3 — CID 163211127

IUPAC2-(2,6-dichloro-4-nitrophenyl)-4-(1-methylcyclopropyl)isoquinolin-1-one
SMILESCC1(c2cn(-c3c(Cl)cc([N+](=O)[O-])cc3Cl)c(=O)c3ccccc23)CC1
InChIInChI=1S/C19H14Cl2N2O3/c1-19(6-7-19)14-10-22(18(24)13-5-3-2-4-12(13)14)17-15(20)8-11(23(25)26)9-16(17)21/h2-5,8-10H,6-7H2,1H3
InChIKeyDDFPMKSSSUQDOE-UHFFFAOYSA-N
MW389.24 g/mol
LogP5.26
Rot. Bonds3

About 2-(2,6-dichloro-4-nitrophenyl)-4-(1-methylcyclopropyl)isoquinolin-1-one

2-(2,6-dichloro-4-nitrophenyl)-4-(1-methylcyclopropyl)isoquinolin-1-one (PubChem CID 163211127) has the molecular formula C19H14Cl2N2O3 and a molecular weight of 389.24 g/mol. Its IUPAC name is 2-(2,6-dichloro-4-nitrophenyl)-4-(1-methylcyclopropyl)isoquinolin-1-one.

Molecular Properties

Compound Name2-(2,6-dichloro-4-nitrophenyl)-4-(1-methylcyclopropyl)isoquinolin-1-one
PubChem CID163211127
Molecular FormulaC19H14Cl2N2O3
Molecular Weight389.24 g/mol
Exact Mass388.04
IUPAC Name2-(2,6-dichloro-4-nitrophenyl)-4-(1-methylcyclopropyl)isoquinolin-1-one
SMILESCC1(c2cn(-c3c(Cl)cc([N+](=O)[O-])cc3Cl)c(=O)c3ccccc23)CC1
InChIInChI=1S/C19H14Cl2N2O3/c1-19(6-7-19)14-10-22(18(24)13-5-3-2-4-12(13)14)17-15(20)8-11(23(25)26)9-16(17)21/h2-5,8-10H,6-7H2,1H3
InChIKeyDDFPMKSSSUQDOE-UHFFFAOYSA-N
XLogP5.26
TPSA65.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.24
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dichloro-4-nitrophenyl)-4-(1-methylcyclopropyl)isoquinolin-1-one?
The IUPAC name of 2-(2,6-dichloro-4-nitrophenyl)-4-(1-methylcyclopropyl)isoquinolin-1-one (CID 163211127) is 2-(2,6-dichloro-4-nitrophenyl)-4-(1-methylcyclopropyl)isoquinolin-1-one.
What is the SMILES notation for 2-(2,6-dichloro-4-nitrophenyl)-4-(1-methylcyclopropyl)isoquinolin-1-one?
The canonical SMILES for 2-(2,6-dichloro-4-nitrophenyl)-4-(1-methylcyclopropyl)isoquinolin-1-one is CC1(c2cn(-c3c(Cl)cc([N+](=O)[O-])cc3Cl)c(=O)c3ccccc23)CC1.
What is the InChIKey of 2-(2,6-dichloro-4-nitrophenyl)-4-(1-methylcyclopropyl)isoquinolin-1-one?
The InChIKey is DDFPMKSSSUQDOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2N2O3/c1-19(6-7-19)14-10-22(18(24)13-5-3-2-4-12(13)14)17-15(20)8-11(23(25)26)9-16(17)21/h2-5,8-10H,6-7H2,1H3.
What are the key properties of 2-(2,6-dichloro-4-nitrophenyl)-4-(1-methylcyclopropyl)isoquinolin-1-one?
2-(2,6-dichloro-4-nitrophenyl)-4-(1-methylcyclopropyl)isoquinolin-1-one has a molecular weight of 389.24 g/mol, XLogP of 5.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dichloro-4-nitrophenyl)-4-(1-methylcyclopropyl)isoquinolin-1-one is sourced from PubChem (CID 163211127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).