3-methyl-5-(3-methylphenyl)-9-nitro-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol

C18H20N2O4 — CID 71188407

IUPAC3-methyl-5-(3-methylphenyl)-9-nitro-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol
SMILESCc1cccc(C2CN(C)CCc3c2cc(O)c(O)c3[N+](=O)[O-])c1
InChIInChI=1S/C18H20N2O4/c1-11-4-3-5-12(8-11)15-10-19(2)7-6-13-14(15)9-16(21)18(22)17(13)20(23)24/h3-5,8-9,15,21-22H,6-7,10H2,1-2H3
InChIKeyKLVISBNKZOUTKU-UHFFFAOYSA-N
MW328.37 g/mol
LogP2.93
Rot. Bonds2

About 3-methyl-5-(3-methylphenyl)-9-nitro-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol

3-methyl-5-(3-methylphenyl)-9-nitro-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol (PubChem CID 71188407) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is 3-methyl-5-(3-methylphenyl)-9-nitro-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol.

Molecular Properties

Compound Name3-methyl-5-(3-methylphenyl)-9-nitro-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol
PubChem CID71188407
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC Name3-methyl-5-(3-methylphenyl)-9-nitro-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol
SMILESCc1cccc(C2CN(C)CCc3c2cc(O)c(O)c3[N+](=O)[O-])c1
InChIInChI=1S/C18H20N2O4/c1-11-4-3-5-12(8-11)15-10-19(2)7-6-13-14(15)9-16(21)18(22)17(13)20(23)24/h3-5,8-9,15,21-22H,6-7,10H2,1-2H3
InChIKeyKLVISBNKZOUTKU-UHFFFAOYSA-N
XLogP2.93
TPSA86.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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 3-methyl-5-(3-methylphenyl)-9-nitro-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol?
The IUPAC name of 3-methyl-5-(3-methylphenyl)-9-nitro-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol (CID 71188407) is 3-methyl-5-(3-methylphenyl)-9-nitro-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol.
What is the SMILES notation for 3-methyl-5-(3-methylphenyl)-9-nitro-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol?
The canonical SMILES for 3-methyl-5-(3-methylphenyl)-9-nitro-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol is Cc1cccc(C2CN(C)CCc3c2cc(O)c(O)c3[N+](=O)[O-])c1.
What is the InChIKey of 3-methyl-5-(3-methylphenyl)-9-nitro-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol?
The InChIKey is KLVISBNKZOUTKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4/c1-11-4-3-5-12(8-11)15-10-19(2)7-6-13-14(15)9-16(21)18(22)17(13)20(23)24/h3-5,8-9,15,21-22H,6-7,10H2,1-2H3.
What are the key properties of 3-methyl-5-(3-methylphenyl)-9-nitro-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol?
3-methyl-5-(3-methylphenyl)-9-nitro-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol has a molecular weight of 328.37 g/mol, XLogP of 2.93, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(3-methylphenyl)-9-nitro-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol is sourced from PubChem (CID 71188407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).