5-methyl-4-(5-nitropyrimidin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine

C14H14N4O3 — CID 126806843

IUPAC5-methyl-4-(5-nitropyrimidin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCC1c2ccccc2OCCN1c1ncc([N+](=O)[O-])cn1
InChIInChI=1S/C14H14N4O3/c1-10-12-4-2-3-5-13(12)21-7-6-17(10)14-15-8-11(9-16-14)18(19)20/h2-5,8-10H,6-7H2,1H3
InChIKeyRYYCVYNRYNYNSE-UHFFFAOYSA-N
MW286.29 g/mol
LogP2.34
Rot. Bonds2

About 5-methyl-4-(5-nitropyrimidin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine

5-methyl-4-(5-nitropyrimidin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 126806843) has the molecular formula C14H14N4O3 and a molecular weight of 286.29 g/mol. Its IUPAC name is 5-methyl-4-(5-nitropyrimidin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name5-methyl-4-(5-nitropyrimidin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID126806843
Molecular FormulaC14H14N4O3
Molecular Weight286.29 g/mol
Exact Mass286.11
IUPAC Name5-methyl-4-(5-nitropyrimidin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCC1c2ccccc2OCCN1c1ncc([N+](=O)[O-])cn1
InChIInChI=1S/C14H14N4O3/c1-10-12-4-2-3-5-13(12)21-7-6-17(10)14-15-8-11(9-16-14)18(19)20/h2-5,8-10H,6-7H2,1H3
InChIKeyRYYCVYNRYNYNSE-UHFFFAOYSA-N
XLogP2.34
TPSA81.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 5-methyl-4-(5-nitropyrimidin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 5-methyl-4-(5-nitropyrimidin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine (CID 126806843) is 5-methyl-4-(5-nitropyrimidin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 5-methyl-4-(5-nitropyrimidin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 5-methyl-4-(5-nitropyrimidin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine is CC1c2ccccc2OCCN1c1ncc([N+](=O)[O-])cn1.
What is the InChIKey of 5-methyl-4-(5-nitropyrimidin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is RYYCVYNRYNYNSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O3/c1-10-12-4-2-3-5-13(12)21-7-6-17(10)14-15-8-11(9-16-14)18(19)20/h2-5,8-10H,6-7H2,1H3.
What are the key properties of 5-methyl-4-(5-nitropyrimidin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine?
5-methyl-4-(5-nitropyrimidin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 286.29 g/mol, XLogP of 2.34, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-(5-nitropyrimidin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 126806843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).