(4-fluoro-2-methylphenyl)methyl N-(4-methyl-3-nitro-2-pyridinyl)carbamate

C15H14FN3O4 — CID 69492952

IUPAC(4-fluoro-2-methylphenyl)methyl N-(4-methyl-3-nitro-2-pyridinyl)carbamate
SMILESCc1cc(F)ccc1COC(=O)Nc1nccc(C)c1[N+](=O)[O-]
InChIInChI=1S/C15H14FN3O4/c1-9-5-6-17-14(13(9)19(21)22)18-15(20)23-8-11-3-4-12(16)7-10(11)2/h3-7H,8H2,1-2H3,(H,17,18,20)
InChIKeyITCZGXKYIPIHSR-UHFFFAOYSA-N
MW319.29 g/mol
LogP3.49
Rot. Bonds4

About (4-fluoro-2-methylphenyl)methyl N-(4-methyl-3-nitro-2-pyridinyl)carbamate

(4-fluoro-2-methylphenyl)methyl N-(4-methyl-3-nitro-2-pyridinyl)carbamate (PubChem CID 69492952) has the molecular formula C15H14FN3O4 and a molecular weight of 319.29 g/mol. Its IUPAC name is (4-fluoro-2-methylphenyl)methyl N-(4-methyl-3-nitro-2-pyridinyl)carbamate.

Molecular Properties

Compound Name(4-fluoro-2-methylphenyl)methyl N-(4-methyl-3-nitro-2-pyridinyl)carbamate
PubChem CID69492952
Molecular FormulaC15H14FN3O4
Molecular Weight319.29 g/mol
Exact Mass319.10
IUPAC Name(4-fluoro-2-methylphenyl)methyl N-(4-methyl-3-nitro-2-pyridinyl)carbamate
SMILESCc1cc(F)ccc1COC(=O)Nc1nccc(C)c1[N+](=O)[O-]
InChIInChI=1S/C15H14FN3O4/c1-9-5-6-17-14(13(9)19(21)22)18-15(20)23-8-11-3-4-12(16)7-10(11)2/h3-7H,8H2,1-2H3,(H,17,18,20)
InChIKeyITCZGXKYIPIHSR-UHFFFAOYSA-N
XLogP3.49
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.29
LogP ≤ 53.49
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of (4-fluoro-2-methylphenyl)methyl N-(4-methyl-3-nitro-2-pyridinyl)carbamate?
The IUPAC name of (4-fluoro-2-methylphenyl)methyl N-(4-methyl-3-nitro-2-pyridinyl)carbamate (CID 69492952) is (4-fluoro-2-methylphenyl)methyl N-(4-methyl-3-nitro-2-pyridinyl)carbamate.
What is the SMILES notation for (4-fluoro-2-methylphenyl)methyl N-(4-methyl-3-nitro-2-pyridinyl)carbamate?
The canonical SMILES for (4-fluoro-2-methylphenyl)methyl N-(4-methyl-3-nitro-2-pyridinyl)carbamate is Cc1cc(F)ccc1COC(=O)Nc1nccc(C)c1[N+](=O)[O-].
What is the InChIKey of (4-fluoro-2-methylphenyl)methyl N-(4-methyl-3-nitro-2-pyridinyl)carbamate?
The InChIKey is ITCZGXKYIPIHSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN3O4/c1-9-5-6-17-14(13(9)19(21)22)18-15(20)23-8-11-3-4-12(16)7-10(11)2/h3-7H,8H2,1-2H3,(H,17,18,20).
What are the key properties of (4-fluoro-2-methylphenyl)methyl N-(4-methyl-3-nitro-2-pyridinyl)carbamate?
(4-fluoro-2-methylphenyl)methyl N-(4-methyl-3-nitro-2-pyridinyl)carbamate has a molecular weight of 319.29 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluoro-2-methylphenyl)methyl N-(4-methyl-3-nitro-2-pyridinyl)carbamate is sourced from PubChem (CID 69492952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).