1-bromobutane;1-(2-cyclohexylethyl)pyrido[2,3-d][1,3]oxazine-2,4-dione

C19H27BrN2O3 — CID 157162137

IUPAC1-bromobutane;1-(2-cyclohexylethyl)pyrido[2,3-d][1,3]oxazine-2,4-dione
SMILESCCCCBr.O=c1oc(=O)n(CCC2CCCCC2)c2ncccc12
InChIInChI=1S/C15H18N2O3.C4H9Br/c18-14-12-7-4-9-16-13(12)17(15(19)20-14)10-8-11-5-2-1-3-6-11;1-2-3-4-5/h4,7,9,11H,1-3,5-6,8,10H2;2-4H2,1H3
InChIKeyAMMQJHYXBCQPLV-UHFFFAOYSA-N
MW411.34 g/mol
LogP4.50
Rot. Bonds5

About 1-bromobutane;1-(2-cyclohexylethyl)pyrido[2,3-d][1,3]oxazine-2,4-dione

1-bromobutane;1-(2-cyclohexylethyl)pyrido[2,3-d][1,3]oxazine-2,4-dione (PubChem CID 157162137) has the molecular formula C19H27BrN2O3 and a molecular weight of 411.34 g/mol. Its IUPAC name is 1-bromobutane;1-(2-cyclohexylethyl)pyrido[2,3-d][1,3]oxazine-2,4-dione.

Molecular Properties

Compound Name1-bromobutane;1-(2-cyclohexylethyl)pyrido[2,3-d][1,3]oxazine-2,4-dione
PubChem CID157162137
Molecular FormulaC19H27BrN2O3
Molecular Weight411.34 g/mol
Exact Mass410.12
IUPAC Name1-bromobutane;1-(2-cyclohexylethyl)pyrido[2,3-d][1,3]oxazine-2,4-dione
SMILESCCCCBr.O=c1oc(=O)n(CCC2CCCCC2)c2ncccc12
InChIInChI=1S/C15H18N2O3.C4H9Br/c18-14-12-7-4-9-16-13(12)17(15(19)20-14)10-8-11-5-2-1-3-6-11;1-2-3-4-5/h4,7,9,11H,1-3,5-6,8,10H2;2-4H2,1H3
InChIKeyAMMQJHYXBCQPLV-UHFFFAOYSA-N
XLogP4.50
TPSA65.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.34
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-bromobutane;1-(2-cyclohexylethyl)pyrido[2,3-d][1,3]oxazine-2,4-dione?
The IUPAC name of 1-bromobutane;1-(2-cyclohexylethyl)pyrido[2,3-d][1,3]oxazine-2,4-dione (CID 157162137) is 1-bromobutane;1-(2-cyclohexylethyl)pyrido[2,3-d][1,3]oxazine-2,4-dione.
What is the SMILES notation for 1-bromobutane;1-(2-cyclohexylethyl)pyrido[2,3-d][1,3]oxazine-2,4-dione?
The canonical SMILES for 1-bromobutane;1-(2-cyclohexylethyl)pyrido[2,3-d][1,3]oxazine-2,4-dione is CCCCBr.O=c1oc(=O)n(CCC2CCCCC2)c2ncccc12.
What is the InChIKey of 1-bromobutane;1-(2-cyclohexylethyl)pyrido[2,3-d][1,3]oxazine-2,4-dione?
The InChIKey is AMMQJHYXBCQPLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3.C4H9Br/c18-14-12-7-4-9-16-13(12)17(15(19)20-14)10-8-11-5-2-1-3-6-11;1-2-3-4-5/h4,7,9,11H,1-3,5-6,8,10H2;2-4H2,1H3.
What are the key properties of 1-bromobutane;1-(2-cyclohexylethyl)pyrido[2,3-d][1,3]oxazine-2,4-dione?
1-bromobutane;1-(2-cyclohexylethyl)pyrido[2,3-d][1,3]oxazine-2,4-dione has a molecular weight of 411.34 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromobutane;1-(2-cyclohexylethyl)pyrido[2,3-d][1,3]oxazine-2,4-dione is sourced from PubChem (CID 157162137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).