(3R,3aS)-8-methoxy-3-(4-nitrophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carbaldehyde

C19H17N3O4 — CID 24753558

IUPAC(3R,3aS)-8-methoxy-3-(4-nitrophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carbaldehyde
SMILESCOc1ccc2c(c1)C1=NN(C=O)[C@@H](c3ccc([N+](=O)[O-])cc3)[C@@H]1CC2
InChIInChI=1S/C19H17N3O4/c1-26-15-8-4-12-5-9-16-18(17(12)10-15)20-21(11-23)19(16)13-2-6-14(7-3-13)22(24)25/h2-4,6-8,10-11,16,19H,5,9H2,1H3/t16-,19+/m1/s1
InChIKeyUOZGXWGSCUVWRK-APWZRJJASA-N
MW351.36 g/mol
LogP3.08
Rot. Bonds4

About (3R,3aS)-8-methoxy-3-(4-nitrophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carbaldehyde

(3R,3aS)-8-methoxy-3-(4-nitrophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carbaldehyde (PubChem CID 24753558) has the molecular formula C19H17N3O4 and a molecular weight of 351.36 g/mol. Its IUPAC name is (3R,3aS)-8-methoxy-3-(4-nitrophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carbaldehyde.

Molecular Properties

Compound Name(3R,3aS)-8-methoxy-3-(4-nitrophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carbaldehyde
PubChem CID24753558
Molecular FormulaC19H17N3O4
Molecular Weight351.36 g/mol
Exact Mass351.12
IUPAC Name(3R,3aS)-8-methoxy-3-(4-nitrophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carbaldehyde
SMILESCOc1ccc2c(c1)C1=NN(C=O)[C@@H](c3ccc([N+](=O)[O-])cc3)[C@@H]1CC2
InChIInChI=1S/C19H17N3O4/c1-26-15-8-4-12-5-9-16-18(17(12)10-15)20-21(11-23)19(16)13-2-6-14(7-3-13)22(24)25/h2-4,6-8,10-11,16,19H,5,9H2,1H3/t16-,19+/m1/s1
InChIKeyUOZGXWGSCUVWRK-APWZRJJASA-N
XLogP3.08
TPSA85.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 (3R,3aS)-8-methoxy-3-(4-nitrophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carbaldehyde?
The IUPAC name of (3R,3aS)-8-methoxy-3-(4-nitrophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carbaldehyde (CID 24753558) is (3R,3aS)-8-methoxy-3-(4-nitrophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carbaldehyde.
What is the SMILES notation for (3R,3aS)-8-methoxy-3-(4-nitrophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carbaldehyde?
The canonical SMILES for (3R,3aS)-8-methoxy-3-(4-nitrophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carbaldehyde is COc1ccc2c(c1)C1=NN(C=O)[C@@H](c3ccc([N+](=O)[O-])cc3)[C@@H]1CC2.
What is the InChIKey of (3R,3aS)-8-methoxy-3-(4-nitrophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carbaldehyde?
The InChIKey is UOZGXWGSCUVWRK-APWZRJJASA-N. The full InChI is InChI=1S/C19H17N3O4/c1-26-15-8-4-12-5-9-16-18(17(12)10-15)20-21(11-23)19(16)13-2-6-14(7-3-13)22(24)25/h2-4,6-8,10-11,16,19H,5,9H2,1H3/t16-,19+/m1/s1.
What are the key properties of (3R,3aS)-8-methoxy-3-(4-nitrophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carbaldehyde?
(3R,3aS)-8-methoxy-3-(4-nitrophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carbaldehyde has a molecular weight of 351.36 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS)-8-methoxy-3-(4-nitrophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carbaldehyde is sourced from PubChem (CID 24753558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).