2-[(3-nitrophenyl)methyl]-5,6-dihydrobenzo[h]cinnolin-3-one

C19H15N3O3 — CID 3768160

IUPAC2-[(3-nitrophenyl)methyl]-5,6-dihydrobenzo[h]cinnolin-3-one
SMILESO=c1cc2c(nn1Cc1cccc([N+](=O)[O-])c1)-c1ccccc1CC2
InChIInChI=1S/C19H15N3O3/c23-18-11-15-9-8-14-5-1-2-7-17(14)19(15)20-21(18)12-13-4-3-6-16(10-13)22(24)25/h1-7,10-11H,8-9,12H2
InChIKeyDLLBJZZYUKMQES-UHFFFAOYSA-N
MW333.35 g/mol
LogP2.97
Rot. Bonds3

About 2-[(3-nitrophenyl)methyl]-5,6-dihydrobenzo[h]cinnolin-3-one

2-[(3-nitrophenyl)methyl]-5,6-dihydrobenzo[h]cinnolin-3-one (PubChem CID 3768160) has the molecular formula C19H15N3O3 and a molecular weight of 333.35 g/mol. Its IUPAC name is 2-[(3-nitrophenyl)methyl]-5,6-dihydrobenzo[h]cinnolin-3-one.

Molecular Properties

Compound Name2-[(3-nitrophenyl)methyl]-5,6-dihydrobenzo[h]cinnolin-3-one
PubChem CID3768160
Molecular FormulaC19H15N3O3
Molecular Weight333.35 g/mol
Exact Mass333.11
IUPAC Name2-[(3-nitrophenyl)methyl]-5,6-dihydrobenzo[h]cinnolin-3-one
SMILESO=c1cc2c(nn1Cc1cccc([N+](=O)[O-])c1)-c1ccccc1CC2
InChIInChI=1S/C19H15N3O3/c23-18-11-15-9-8-14-5-1-2-7-17(14)19(15)20-21(18)12-13-4-3-6-16(10-13)22(24)25/h1-7,10-11H,8-9,12H2
InChIKeyDLLBJZZYUKMQES-UHFFFAOYSA-N
XLogP2.97
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(3-nitrophenyl)methyl]-5,6-dihydrobenzo[h]cinnolin-3-one?
The IUPAC name of 2-[(3-nitrophenyl)methyl]-5,6-dihydrobenzo[h]cinnolin-3-one (CID 3768160) is 2-[(3-nitrophenyl)methyl]-5,6-dihydrobenzo[h]cinnolin-3-one.
What is the SMILES notation for 2-[(3-nitrophenyl)methyl]-5,6-dihydrobenzo[h]cinnolin-3-one?
The canonical SMILES for 2-[(3-nitrophenyl)methyl]-5,6-dihydrobenzo[h]cinnolin-3-one is O=c1cc2c(nn1Cc1cccc([N+](=O)[O-])c1)-c1ccccc1CC2.
What is the InChIKey of 2-[(3-nitrophenyl)methyl]-5,6-dihydrobenzo[h]cinnolin-3-one?
The InChIKey is DLLBJZZYUKMQES-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O3/c23-18-11-15-9-8-14-5-1-2-7-17(14)19(15)20-21(18)12-13-4-3-6-16(10-13)22(24)25/h1-7,10-11H,8-9,12H2.
What are the key properties of 2-[(3-nitrophenyl)methyl]-5,6-dihydrobenzo[h]cinnolin-3-one?
2-[(3-nitrophenyl)methyl]-5,6-dihydrobenzo[h]cinnolin-3-one has a molecular weight of 333.35 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-nitrophenyl)methyl]-5,6-dihydrobenzo[h]cinnolin-3-one is sourced from PubChem (CID 3768160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).