dimethyl 1-[2-(2-hydroxyethyl)-3,5-dinitrophenyl]azepine-2,3-dicarboxylate

C18H17N3O9 — CID 168649496

IUPACdimethyl 1-[2-(2-hydroxyethyl)-3,5-dinitrophenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2CCO)C=CC=C1
InChIInChI=1S/C18H17N3O9/c1-29-17(23)13-5-3-4-7-19(16(13)18(24)30-2)14-9-11(20(25)26)10-15(21(27)28)12(14)6-8-22/h3-5,7,9-10,22H,6,8H2,1-2H3
InChIKeyJCXPAIAZRQQSKR-UHFFFAOYSA-N
MW419.35 g/mol
LogP1.53
Rot. Bonds7

About dimethyl 1-[2-(2-hydroxyethyl)-3,5-dinitrophenyl]azepine-2,3-dicarboxylate

dimethyl 1-[2-(2-hydroxyethyl)-3,5-dinitrophenyl]azepine-2,3-dicarboxylate (PubChem CID 168649496) has the molecular formula C18H17N3O9 and a molecular weight of 419.35 g/mol. Its IUPAC name is dimethyl 1-[2-(2-hydroxyethyl)-3,5-dinitrophenyl]azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[2-(2-hydroxyethyl)-3,5-dinitrophenyl]azepine-2,3-dicarboxylate
PubChem CID168649496
Molecular FormulaC18H17N3O9
Molecular Weight419.35 g/mol
Exact Mass419.10
IUPAC Namedimethyl 1-[2-(2-hydroxyethyl)-3,5-dinitrophenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2CCO)C=CC=C1
InChIInChI=1S/C18H17N3O9/c1-29-17(23)13-5-3-4-7-19(16(13)18(24)30-2)14-9-11(20(25)26)10-15(21(27)28)12(14)6-8-22/h3-5,7,9-10,22H,6,8H2,1-2H3
InChIKeyJCXPAIAZRQQSKR-UHFFFAOYSA-N
XLogP1.53
TPSA162.35 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.35
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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 dimethyl 1-[2-(2-hydroxyethyl)-3,5-dinitrophenyl]azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-[2-(2-hydroxyethyl)-3,5-dinitrophenyl]azepine-2,3-dicarboxylate (CID 168649496) is dimethyl 1-[2-(2-hydroxyethyl)-3,5-dinitrophenyl]azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-[2-(2-hydroxyethyl)-3,5-dinitrophenyl]azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-[2-(2-hydroxyethyl)-3,5-dinitrophenyl]azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2CCO)C=CC=C1.
What is the InChIKey of dimethyl 1-[2-(2-hydroxyethyl)-3,5-dinitrophenyl]azepine-2,3-dicarboxylate?
The InChIKey is JCXPAIAZRQQSKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O9/c1-29-17(23)13-5-3-4-7-19(16(13)18(24)30-2)14-9-11(20(25)26)10-15(21(27)28)12(14)6-8-22/h3-5,7,9-10,22H,6,8H2,1-2H3.
What are the key properties of dimethyl 1-[2-(2-hydroxyethyl)-3,5-dinitrophenyl]azepine-2,3-dicarboxylate?
dimethyl 1-[2-(2-hydroxyethyl)-3,5-dinitrophenyl]azepine-2,3-dicarboxylate has a molecular weight of 419.35 g/mol, XLogP of 1.53, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[2-(2-hydroxyethyl)-3,5-dinitrophenyl]azepine-2,3-dicarboxylate is sourced from PubChem (CID 168649496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).