(2-methyl-3-pyridinyl)methyl nitrate

C7H8N2O3 — CID 173165609

IUPAC(2-methyl-3-pyridinyl)methyl nitrate
SMILESCc1ncccc1CO[N+](=O)[O-]
InChIInChI=1S/C7H8N2O3/c1-6-7(3-2-4-8-6)5-12-9(10)11/h2-4H,5H2,1H3
InChIKeyLXEADDYYUHBSMT-UHFFFAOYSA-N
MW168.15 g/mol
LogP1.10
Rot. Bonds3

About (2-methyl-3-pyridinyl)methyl nitrate

(2-methyl-3-pyridinyl)methyl nitrate (PubChem CID 173165609) has the molecular formula C7H8N2O3 and a molecular weight of 168.15 g/mol. Its IUPAC name is (2-methyl-3-pyridinyl)methyl nitrate.

Molecular Properties

Compound Name(2-methyl-3-pyridinyl)methyl nitrate
PubChem CID173165609
Molecular FormulaC7H8N2O3
Molecular Weight168.15 g/mol
Exact Mass168.05
IUPAC Name(2-methyl-3-pyridinyl)methyl nitrate
SMILESCc1ncccc1CO[N+](=O)[O-]
InChIInChI=1S/C7H8N2O3/c1-6-7(3-2-4-8-6)5-12-9(10)11/h2-4H,5H2,1H3
InChIKeyLXEADDYYUHBSMT-UHFFFAOYSA-N
XLogP1.10
TPSA65.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.15
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (2-methyl-3-pyridinyl)methyl nitrate?
The IUPAC name of (2-methyl-3-pyridinyl)methyl nitrate (CID 173165609) is (2-methyl-3-pyridinyl)methyl nitrate.
What is the SMILES notation for (2-methyl-3-pyridinyl)methyl nitrate?
The canonical SMILES for (2-methyl-3-pyridinyl)methyl nitrate is Cc1ncccc1CO[N+](=O)[O-].
What is the InChIKey of (2-methyl-3-pyridinyl)methyl nitrate?
The InChIKey is LXEADDYYUHBSMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O3/c1-6-7(3-2-4-8-6)5-12-9(10)11/h2-4H,5H2,1H3.
What are the key properties of (2-methyl-3-pyridinyl)methyl nitrate?
(2-methyl-3-pyridinyl)methyl nitrate has a molecular weight of 168.15 g/mol, XLogP of 1.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-3-pyridinyl)methyl nitrate is sourced from PubChem (CID 173165609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).