3-(5-nitropyrimidin-4-yl)-1,2,4,5-tetrahydro-3-benzazepine

C14H14N4O2 — CID 141010664

IUPAC3-(5-nitropyrimidin-4-yl)-1,2,4,5-tetrahydro-3-benzazepine
SMILESO=[N+]([O-])c1cncnc1N1CCc2ccccc2CC1
InChIInChI=1S/C14H14N4O2/c19-18(20)13-9-15-10-16-14(13)17-7-5-11-3-1-2-4-12(11)6-8-17/h1-4,9-10H,5-8H2
InChIKeyGADCCFMRBSHTKH-UHFFFAOYSA-N
MW270.29 g/mol
LogP1.99
Rot. Bonds2

About 3-(5-nitropyrimidin-4-yl)-1,2,4,5-tetrahydro-3-benzazepine

3-(5-nitropyrimidin-4-yl)-1,2,4,5-tetrahydro-3-benzazepine (PubChem CID 141010664) has the molecular formula C14H14N4O2 and a molecular weight of 270.29 g/mol. Its IUPAC name is 3-(5-nitropyrimidin-4-yl)-1,2,4,5-tetrahydro-3-benzazepine.

Molecular Properties

Compound Name3-(5-nitropyrimidin-4-yl)-1,2,4,5-tetrahydro-3-benzazepine
PubChem CID141010664
Molecular FormulaC14H14N4O2
Molecular Weight270.29 g/mol
Exact Mass270.11
IUPAC Name3-(5-nitropyrimidin-4-yl)-1,2,4,5-tetrahydro-3-benzazepine
SMILESO=[N+]([O-])c1cncnc1N1CCc2ccccc2CC1
InChIInChI=1S/C14H14N4O2/c19-18(20)13-9-15-10-16-14(13)17-7-5-11-3-1-2-4-12(11)6-8-17/h1-4,9-10H,5-8H2
InChIKeyGADCCFMRBSHTKH-UHFFFAOYSA-N
XLogP1.99
TPSA72.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 51.99
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 3-(5-nitropyrimidin-4-yl)-1,2,4,5-tetrahydro-3-benzazepine?
The IUPAC name of 3-(5-nitropyrimidin-4-yl)-1,2,4,5-tetrahydro-3-benzazepine (CID 141010664) is 3-(5-nitropyrimidin-4-yl)-1,2,4,5-tetrahydro-3-benzazepine.
What is the SMILES notation for 3-(5-nitropyrimidin-4-yl)-1,2,4,5-tetrahydro-3-benzazepine?
The canonical SMILES for 3-(5-nitropyrimidin-4-yl)-1,2,4,5-tetrahydro-3-benzazepine is O=[N+]([O-])c1cncnc1N1CCc2ccccc2CC1.
What is the InChIKey of 3-(5-nitropyrimidin-4-yl)-1,2,4,5-tetrahydro-3-benzazepine?
The InChIKey is GADCCFMRBSHTKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O2/c19-18(20)13-9-15-10-16-14(13)17-7-5-11-3-1-2-4-12(11)6-8-17/h1-4,9-10H,5-8H2.
What are the key properties of 3-(5-nitropyrimidin-4-yl)-1,2,4,5-tetrahydro-3-benzazepine?
3-(5-nitropyrimidin-4-yl)-1,2,4,5-tetrahydro-3-benzazepine has a molecular weight of 270.29 g/mol, XLogP of 1.99, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-nitropyrimidin-4-yl)-1,2,4,5-tetrahydro-3-benzazepine is sourced from PubChem (CID 141010664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).