benzyl N-(3-nitro-6,8-dihydro-5H-pyrano[3,4-b]pyridin-5-yl)carbamate

C16H15N3O5 — CID 25257027

IUPACbenzyl N-(3-nitro-6,8-dihydro-5H-pyrano[3,4-b]pyridin-5-yl)carbamate
SMILESO=C(NC1COCc2ncc([N+](=O)[O-])cc21)OCc1ccccc1
InChIInChI=1S/C16H15N3O5/c20-16(24-8-11-4-2-1-3-5-11)18-15-10-23-9-14-13(15)6-12(7-17-14)19(21)22/h1-7,15H,8-10H2,(H,18,20)
InChIKeyVVOLISHAXIBOIA-UHFFFAOYSA-N
MW329.31 g/mol
LogP2.49
Rot. Bonds4

About benzyl N-(3-nitro-6,8-dihydro-5H-pyrano[3,4-b]pyridin-5-yl)carbamate

benzyl N-(3-nitro-6,8-dihydro-5H-pyrano[3,4-b]pyridin-5-yl)carbamate (PubChem CID 25257027) has the molecular formula C16H15N3O5 and a molecular weight of 329.31 g/mol. Its IUPAC name is benzyl N-(3-nitro-6,8-dihydro-5H-pyrano[3,4-b]pyridin-5-yl)carbamate.

Molecular Properties

Compound Namebenzyl N-(3-nitro-6,8-dihydro-5H-pyrano[3,4-b]pyridin-5-yl)carbamate
PubChem CID25257027
Molecular FormulaC16H15N3O5
Molecular Weight329.31 g/mol
Exact Mass329.10
IUPAC Namebenzyl N-(3-nitro-6,8-dihydro-5H-pyrano[3,4-b]pyridin-5-yl)carbamate
SMILESO=C(NC1COCc2ncc([N+](=O)[O-])cc21)OCc1ccccc1
InChIInChI=1S/C16H15N3O5/c20-16(24-8-11-4-2-1-3-5-11)18-15-10-23-9-14-13(15)6-12(7-17-14)19(21)22/h1-7,15H,8-10H2,(H,18,20)
InChIKeyVVOLISHAXIBOIA-UHFFFAOYSA-N
XLogP2.49
TPSA103.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 52.49
H-Bond Donors ≤ 51
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 benzyl N-(3-nitro-6,8-dihydro-5H-pyrano[3,4-b]pyridin-5-yl)carbamate?
The IUPAC name of benzyl N-(3-nitro-6,8-dihydro-5H-pyrano[3,4-b]pyridin-5-yl)carbamate (CID 25257027) is benzyl N-(3-nitro-6,8-dihydro-5H-pyrano[3,4-b]pyridin-5-yl)carbamate.
What is the SMILES notation for benzyl N-(3-nitro-6,8-dihydro-5H-pyrano[3,4-b]pyridin-5-yl)carbamate?
The canonical SMILES for benzyl N-(3-nitro-6,8-dihydro-5H-pyrano[3,4-b]pyridin-5-yl)carbamate is O=C(NC1COCc2ncc([N+](=O)[O-])cc21)OCc1ccccc1.
What is the InChIKey of benzyl N-(3-nitro-6,8-dihydro-5H-pyrano[3,4-b]pyridin-5-yl)carbamate?
The InChIKey is VVOLISHAXIBOIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O5/c20-16(24-8-11-4-2-1-3-5-11)18-15-10-23-9-14-13(15)6-12(7-17-14)19(21)22/h1-7,15H,8-10H2,(H,18,20).
What are the key properties of benzyl N-(3-nitro-6,8-dihydro-5H-pyrano[3,4-b]pyridin-5-yl)carbamate?
benzyl N-(3-nitro-6,8-dihydro-5H-pyrano[3,4-b]pyridin-5-yl)carbamate has a molecular weight of 329.31 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(3-nitro-6,8-dihydro-5H-pyrano[3,4-b]pyridin-5-yl)carbamate is sourced from PubChem (CID 25257027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).