2-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-3-nitropyridine-2,6-diamine

C10H11N5O3 — CID 114181114

IUPAC2-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-3-nitropyridine-2,6-diamine
SMILESCc1cnc(CNc2nc(N)ccc2[N+](=O)[O-])o1
InChIInChI=1S/C10H11N5O3/c1-6-4-12-9(18-6)5-13-10-7(15(16)17)2-3-8(11)14-10/h2-4H,5H2,1H3,(H3,11,13,14)
InChIKeyKPXFJQAAHWBVBX-UHFFFAOYSA-N
MW249.23 g/mol
LogP1.48
Rot. Bonds4

About 2-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-3-nitropyridine-2,6-diamine

2-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-3-nitropyridine-2,6-diamine (PubChem CID 114181114) has the molecular formula C10H11N5O3 and a molecular weight of 249.23 g/mol. Its IUPAC name is 2-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-3-nitropyridine-2,6-diamine.

Molecular Properties

Compound Name2-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-3-nitropyridine-2,6-diamine
PubChem CID114181114
Molecular FormulaC10H11N5O3
Molecular Weight249.23 g/mol
Exact Mass249.09
IUPAC Name2-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-3-nitropyridine-2,6-diamine
SMILESCc1cnc(CNc2nc(N)ccc2[N+](=O)[O-])o1
InChIInChI=1S/C10H11N5O3/c1-6-4-12-9(18-6)5-13-10-7(15(16)17)2-3-8(11)14-10/h2-4H,5H2,1H3,(H3,11,13,14)
InChIKeyKPXFJQAAHWBVBX-UHFFFAOYSA-N
XLogP1.48
TPSA120.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.23
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

2-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-nitropyridine-2,6-diamine
CID 80808195
2,3-difluoro-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-6-nitroaniline
CID 106373830
2-N-[(2-methylpyrazol-3-yl)methyl]-3-nitropyridine-2,6-diamine
CID 80829463
3-nitro-2-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]pyridine-2,6-diamine
CID 80849081
3-[[(6-amino-3-nitro-2-pyridinyl)amino]methyl]pentan-3-ol
CID 80842997
3-[(6-amino-3-nitro-2-pyridinyl)amino]-2-methylpropane-1,2-diol
CID 80850691
N-[(5-methyl-1,3-oxazol-2-yl)methyl]-4-methylsulfonyl-2-nitroaniline
CID 103718668
methyl 5-[(5-methyl-1,3-oxazol-2-yl)methylamino]-2-nitrobenzoate
CID 75515225
2-N-(3-methyl-2-propan-2-ylbutyl)-3-nitropyridine-2,6-diamine
CID 102908827
3-nitro-2-N-pentylpyridine-2,6-diamine
CID 80786425
2-N-[(2-chlorophenyl)methyl]-3-nitropyridine-2,6-diamine
CID 80785864
2-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-3-nitropyridine-2,6-diamine
CID 106424187

Frequently Asked Questions

What is the IUPAC name of 2-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-3-nitropyridine-2,6-diamine?
The IUPAC name of 2-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-3-nitropyridine-2,6-diamine (CID 114181114) is 2-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-3-nitropyridine-2,6-diamine.
What is the SMILES notation for 2-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-3-nitropyridine-2,6-diamine?
The canonical SMILES for 2-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-3-nitropyridine-2,6-diamine is Cc1cnc(CNc2nc(N)ccc2[N+](=O)[O-])o1.
What is the InChIKey of 2-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-3-nitropyridine-2,6-diamine?
The InChIKey is KPXFJQAAHWBVBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N5O3/c1-6-4-12-9(18-6)5-13-10-7(15(16)17)2-3-8(11)14-10/h2-4H,5H2,1H3,(H3,11,13,14).
What are the key properties of 2-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-3-nitropyridine-2,6-diamine?
2-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-3-nitropyridine-2,6-diamine has a molecular weight of 249.23 g/mol, XLogP of 1.48, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-3-nitropyridine-2,6-diamine is sourced from PubChem (CID 114181114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).