8-hydroxy-9-methyl-5-(2-methylpropyl)-7-nitro-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid

C16H22N2O5 — CID 69486207

IUPAC8-hydroxy-9-methyl-5-(2-methylpropyl)-7-nitro-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid
SMILESCc1c(O)c([N+](=O)[O-])cc2c1CCN(C(=O)O)CC2CC(C)C
InChIInChI=1S/C16H22N2O5/c1-9(2)6-11-8-17(16(20)21)5-4-12-10(3)15(19)14(18(22)23)7-13(11)12/h7,9,11,19H,4-6,8H2,1-3H3,(H,20,21)
InChIKeyYLYPVLAISOYLGQ-UHFFFAOYSA-N
MW322.36 g/mol
LogP3.27
Rot. Bonds3

About 8-hydroxy-9-methyl-5-(2-methylpropyl)-7-nitro-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid

8-hydroxy-9-methyl-5-(2-methylpropyl)-7-nitro-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid (PubChem CID 69486207) has the molecular formula C16H22N2O5 and a molecular weight of 322.36 g/mol. Its IUPAC name is 8-hydroxy-9-methyl-5-(2-methylpropyl)-7-nitro-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid.

Molecular Properties

Compound Name8-hydroxy-9-methyl-5-(2-methylpropyl)-7-nitro-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid
PubChem CID69486207
Molecular FormulaC16H22N2O5
Molecular Weight322.36 g/mol
Exact Mass322.15
IUPAC Name8-hydroxy-9-methyl-5-(2-methylpropyl)-7-nitro-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid
SMILESCc1c(O)c([N+](=O)[O-])cc2c1CCN(C(=O)O)CC2CC(C)C
InChIInChI=1S/C16H22N2O5/c1-9(2)6-11-8-17(16(20)21)5-4-12-10(3)15(19)14(18(22)23)7-13(11)12/h7,9,11,19H,4-6,8H2,1-3H3,(H,20,21)
InChIKeyYLYPVLAISOYLGQ-UHFFFAOYSA-N
XLogP3.27
TPSA103.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 53.27
H-Bond Donors ≤ 52
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 8-hydroxy-9-methyl-5-(2-methylpropyl)-7-nitro-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid?
The IUPAC name of 8-hydroxy-9-methyl-5-(2-methylpropyl)-7-nitro-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid (CID 69486207) is 8-hydroxy-9-methyl-5-(2-methylpropyl)-7-nitro-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid.
What is the SMILES notation for 8-hydroxy-9-methyl-5-(2-methylpropyl)-7-nitro-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid?
The canonical SMILES for 8-hydroxy-9-methyl-5-(2-methylpropyl)-7-nitro-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid is Cc1c(O)c([N+](=O)[O-])cc2c1CCN(C(=O)O)CC2CC(C)C.
What is the InChIKey of 8-hydroxy-9-methyl-5-(2-methylpropyl)-7-nitro-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid?
The InChIKey is YLYPVLAISOYLGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O5/c1-9(2)6-11-8-17(16(20)21)5-4-12-10(3)15(19)14(18(22)23)7-13(11)12/h7,9,11,19H,4-6,8H2,1-3H3,(H,20,21).
What are the key properties of 8-hydroxy-9-methyl-5-(2-methylpropyl)-7-nitro-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid?
8-hydroxy-9-methyl-5-(2-methylpropyl)-7-nitro-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid has a molecular weight of 322.36 g/mol, XLogP of 3.27, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxy-9-methyl-5-(2-methylpropyl)-7-nitro-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid is sourced from PubChem (CID 69486207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).