1-chloro-2-methoxy-4-nitro-6-phenyl-10H-acridin-9-one

C20H13ClN2O4 — CID 70502938

IUPAC1-chloro-2-methoxy-4-nitro-6-phenyl-10H-acridin-9-one
SMILESCOc1cc([N+](=O)[O-])c2[nH]c3cc(-c4ccccc4)ccc3c(=O)c2c1Cl
InChIInChI=1S/C20H13ClN2O4/c1-27-16-10-15(23(25)26)19-17(18(16)21)20(24)13-8-7-12(9-14(13)22-19)11-5-3-2-4-6-11/h2-10H,1H3,(H,22,24)
InChIKeyIABLABFFYCJKCU-UHFFFAOYSA-N
MW380.79 g/mol
LogP4.92
Rot. Bonds3

About 1-chloro-2-methoxy-4-nitro-6-phenyl-10H-acridin-9-one

1-chloro-2-methoxy-4-nitro-6-phenyl-10H-acridin-9-one (PubChem CID 70502938) has the molecular formula C20H13ClN2O4 and a molecular weight of 380.79 g/mol. Its IUPAC name is 1-chloro-2-methoxy-4-nitro-6-phenyl-10H-acridin-9-one.

Molecular Properties

Compound Name1-chloro-2-methoxy-4-nitro-6-phenyl-10H-acridin-9-one
PubChem CID70502938
Molecular FormulaC20H13ClN2O4
Molecular Weight380.79 g/mol
Exact Mass380.06
IUPAC Name1-chloro-2-methoxy-4-nitro-6-phenyl-10H-acridin-9-one
SMILESCOc1cc([N+](=O)[O-])c2[nH]c3cc(-c4ccccc4)ccc3c(=O)c2c1Cl
InChIInChI=1S/C20H13ClN2O4/c1-27-16-10-15(23(25)26)19-17(18(16)21)20(24)13-8-7-12(9-14(13)22-19)11-5-3-2-4-6-11/h2-10H,1H3,(H,22,24)
InChIKeyIABLABFFYCJKCU-UHFFFAOYSA-N
XLogP4.92
TPSA85.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.79
LogP ≤ 54.92
H-Bond Donors ≤ 51
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-methoxy-4-nitro-6-phenyl-10H-acridin-9-one?
The IUPAC name of 1-chloro-2-methoxy-4-nitro-6-phenyl-10H-acridin-9-one (CID 70502938) is 1-chloro-2-methoxy-4-nitro-6-phenyl-10H-acridin-9-one.
What is the SMILES notation for 1-chloro-2-methoxy-4-nitro-6-phenyl-10H-acridin-9-one?
The canonical SMILES for 1-chloro-2-methoxy-4-nitro-6-phenyl-10H-acridin-9-one is COc1cc([N+](=O)[O-])c2[nH]c3cc(-c4ccccc4)ccc3c(=O)c2c1Cl.
What is the InChIKey of 1-chloro-2-methoxy-4-nitro-6-phenyl-10H-acridin-9-one?
The InChIKey is IABLABFFYCJKCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClN2O4/c1-27-16-10-15(23(25)26)19-17(18(16)21)20(24)13-8-7-12(9-14(13)22-19)11-5-3-2-4-6-11/h2-10H,1H3,(H,22,24).
What are the key properties of 1-chloro-2-methoxy-4-nitro-6-phenyl-10H-acridin-9-one?
1-chloro-2-methoxy-4-nitro-6-phenyl-10H-acridin-9-one has a molecular weight of 380.79 g/mol, XLogP of 4.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-methoxy-4-nitro-6-phenyl-10H-acridin-9-one is sourced from PubChem (CID 70502938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).