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

C17H18BrN3O3 — CID 161335663

IUPAC1-bromobutane;1-(pyridin-2-ylmethyl)pyrido[2,3-d][1,3]oxazine-2,4-dione
SMILESCCCCBr.O=c1oc(=O)n(Cc2ccccn2)c2ncccc12
InChIInChI=1S/C13H9N3O3.C4H9Br/c17-12-10-5-3-7-15-11(10)16(13(18)19-12)8-9-4-1-2-6-14-9;1-2-3-4-5/h1-7H,8H2;2-4H2,1H3
InChIKeyVLZQUSXNXWHHGD-UHFFFAOYSA-N
MW392.25 g/mol
LogP2.97
Rot. Bonds4

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

1-bromobutane;1-(pyridin-2-ylmethyl)pyrido[2,3-d][1,3]oxazine-2,4-dione (PubChem CID 161335663) has the molecular formula C17H18BrN3O3 and a molecular weight of 392.25 g/mol. Its IUPAC name is 1-bromobutane;1-(pyridin-2-ylmethyl)pyrido[2,3-d][1,3]oxazine-2,4-dione.

Molecular Properties

Compound Name1-bromobutane;1-(pyridin-2-ylmethyl)pyrido[2,3-d][1,3]oxazine-2,4-dione
PubChem CID161335663
Molecular FormulaC17H18BrN3O3
Molecular Weight392.25 g/mol
Exact Mass391.05
IUPAC Name1-bromobutane;1-(pyridin-2-ylmethyl)pyrido[2,3-d][1,3]oxazine-2,4-dione
SMILESCCCCBr.O=c1oc(=O)n(Cc2ccccn2)c2ncccc12
InChIInChI=1S/C13H9N3O3.C4H9Br/c17-12-10-5-3-7-15-11(10)16(13(18)19-12)8-9-4-1-2-6-14-9;1-2-3-4-5/h1-7H,8H2;2-4H2,1H3
InChIKeyVLZQUSXNXWHHGD-UHFFFAOYSA-N
XLogP2.97
TPSA77.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.25
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(pyridin-2-ylmethyl)pyrido[2,3-d][1,3]oxazine-2,4-dione?
The IUPAC name of 1-bromobutane;1-(pyridin-2-ylmethyl)pyrido[2,3-d][1,3]oxazine-2,4-dione (CID 161335663) is 1-bromobutane;1-(pyridin-2-ylmethyl)pyrido[2,3-d][1,3]oxazine-2,4-dione.
What is the SMILES notation for 1-bromobutane;1-(pyridin-2-ylmethyl)pyrido[2,3-d][1,3]oxazine-2,4-dione?
The canonical SMILES for 1-bromobutane;1-(pyridin-2-ylmethyl)pyrido[2,3-d][1,3]oxazine-2,4-dione is CCCCBr.O=c1oc(=O)n(Cc2ccccn2)c2ncccc12.
What is the InChIKey of 1-bromobutane;1-(pyridin-2-ylmethyl)pyrido[2,3-d][1,3]oxazine-2,4-dione?
The InChIKey is VLZQUSXNXWHHGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O3.C4H9Br/c17-12-10-5-3-7-15-11(10)16(13(18)19-12)8-9-4-1-2-6-14-9;1-2-3-4-5/h1-7H,8H2;2-4H2,1H3.
What are the key properties of 1-bromobutane;1-(pyridin-2-ylmethyl)pyrido[2,3-d][1,3]oxazine-2,4-dione?
1-bromobutane;1-(pyridin-2-ylmethyl)pyrido[2,3-d][1,3]oxazine-2,4-dione has a molecular weight of 392.25 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromobutane;1-(pyridin-2-ylmethyl)pyrido[2,3-d][1,3]oxazine-2,4-dione is sourced from PubChem (CID 161335663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).