(4-nitro-2-pyridinyl)methyl acetate

C8H8N2O4 — CID 14761430

IUPAC(4-nitro-2-pyridinyl)methyl acetate
SMILESCC(=O)OCc1cc([N+](=O)[O-])ccn1
InChIInChI=1S/C8H8N2O4/c1-6(11)14-5-7-4-8(10(12)13)2-3-9-7/h2-4H,5H2,1H3
InChIKeyZMMYZZKCVSFJJI-UHFFFAOYSA-N
MW196.16 g/mol
LogP1.05
Rot. Bonds3

About (4-nitro-2-pyridinyl)methyl acetate

(4-nitro-2-pyridinyl)methyl acetate (PubChem CID 14761430) has the molecular formula C8H8N2O4 and a molecular weight of 196.16 g/mol. Its IUPAC name is (4-nitro-2-pyridinyl)methyl acetate.

Molecular Properties

Compound Name(4-nitro-2-pyridinyl)methyl acetate
PubChem CID14761430
Molecular FormulaC8H8N2O4
Molecular Weight196.16 g/mol
Exact Mass196.05
IUPAC Name(4-nitro-2-pyridinyl)methyl acetate
SMILESCC(=O)OCc1cc([N+](=O)[O-])ccn1
InChIInChI=1S/C8H8N2O4/c1-6(11)14-5-7-4-8(10(12)13)2-3-9-7/h2-4H,5H2,1H3
InChIKeyZMMYZZKCVSFJJI-UHFFFAOYSA-N
XLogP1.05
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.16
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

(4-nitro-2-pyridinyl)methanamine;dihydrochloride
CID 131844591
N-[(4-nitro-2-pyridinyl)methyl]ethanamine
CID 91754303
(2-hydroxy-5-nitrophenyl)methyl acetate
CID 68967158
2-[(2-methyl-5-nitrophenoxy)methyl]pyridin-4-amine
CID 79251179
ethyl 4-(4-nitro-2-pyridinyl)but-3-enoate
CID 170796100
(4-aminophenyl)methyl acetate;(4-nitrophenyl)methyl acetate
CID 159369560
N-(4-nitro-2-pyridinyl)-N-oxidoacetamide
CID 45116343
N-methyl-N-(4-nitro-2-pyridinyl)acetamide
CID 166160271
furo[2,3-c]pyridin-5-ylmethyl acetate
CID 22047292
(2-chloropyrimidin-4-yl)methyl acetate
CID 121394527
4-(4-nitro-2-pyridinyl)but-3-enamide
CID 170797871
(3,4-dinitrophenyl)methyl acetate
CID 152629976

Frequently Asked Questions

What is the IUPAC name of (4-nitro-2-pyridinyl)methyl acetate?
The IUPAC name of (4-nitro-2-pyridinyl)methyl acetate (CID 14761430) is (4-nitro-2-pyridinyl)methyl acetate.
What is the SMILES notation for (4-nitro-2-pyridinyl)methyl acetate?
The canonical SMILES for (4-nitro-2-pyridinyl)methyl acetate is CC(=O)OCc1cc([N+](=O)[O-])ccn1.
What is the InChIKey of (4-nitro-2-pyridinyl)methyl acetate?
The InChIKey is ZMMYZZKCVSFJJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O4/c1-6(11)14-5-7-4-8(10(12)13)2-3-9-7/h2-4H,5H2,1H3.
What are the key properties of (4-nitro-2-pyridinyl)methyl acetate?
(4-nitro-2-pyridinyl)methyl acetate has a molecular weight of 196.16 g/mol, XLogP of 1.05, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitro-2-pyridinyl)methyl acetate is sourced from PubChem (CID 14761430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).