N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-4-nitropyridin-2-amine

C11H12N4O3 — CID 114180511

IUPACN-[(5-ethyl-1,3-oxazol-2-yl)methyl]-4-nitropyridin-2-amine
SMILESCCc1cnc(CNc2cc([N+](=O)[O-])ccn2)o1
InChIInChI=1S/C11H12N4O3/c1-2-9-6-14-11(18-9)7-13-10-5-8(15(16)17)3-4-12-10/h3-6H,2,7H2,1H3,(H,12,13)
InChIKeyDWTVDBBIJBIRSI-UHFFFAOYSA-N
MW248.24 g/mol
LogP2.15
Rot. Bonds5

About N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-4-nitropyridin-2-amine

N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-4-nitropyridin-2-amine (PubChem CID 114180511) has the molecular formula C11H12N4O3 and a molecular weight of 248.24 g/mol. Its IUPAC name is N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-4-nitropyridin-2-amine.

Molecular Properties

Compound NameN-[(5-ethyl-1,3-oxazol-2-yl)methyl]-4-nitropyridin-2-amine
PubChem CID114180511
Molecular FormulaC11H12N4O3
Molecular Weight248.24 g/mol
Exact Mass248.09
IUPAC NameN-[(5-ethyl-1,3-oxazol-2-yl)methyl]-4-nitropyridin-2-amine
SMILESCCc1cnc(CNc2cc([N+](=O)[O-])ccn2)o1
InChIInChI=1S/C11H12N4O3/c1-2-9-6-14-11(18-9)7-13-10-5-8(15(16)17)3-4-12-10/h3-6H,2,7H2,1H3,(H,12,13)
InChIKeyDWTVDBBIJBIRSI-UHFFFAOYSA-N
XLogP2.15
TPSA94.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 52.15
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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Related Compounds

N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-5-methyl-4-nitropyridin-2-amine
CID 106373391
1-(2-chloro-4-nitrophenyl)-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]methanamine
CID 103275304
N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-1-(5-nitrofuran-2-yl)methanamine
CID 103275263
N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-1-(2-methoxy-5-nitrophenyl)methanamine
CID 106371637
6-ethyl-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]pyrimidin-4-amine
CID 106898452
4,5-dichloro-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-2-nitroaniline
CID 106373420
2-chloro-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]pyrimidin-4-amine
CID 106898455
4-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)pyridin-2-amine
CID 106402960
N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-3,5-difluoro-2-nitroaniline
CID 106373592
N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-2-(4-nitrophenoxy)ethanamine
CID 106371557
4-[(5-ethyl-1,3-oxazol-2-yl)methylamino]-3-nitrobenzoic acid
CID 106372970
1-[(4-nitro-2-pyridinyl)amino]butan-2-one
CID 159524521

Frequently Asked Questions

What is the IUPAC name of N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-4-nitropyridin-2-amine?
The IUPAC name of N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-4-nitropyridin-2-amine (CID 114180511) is N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-4-nitropyridin-2-amine.
What is the SMILES notation for N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-4-nitropyridin-2-amine?
The canonical SMILES for N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-4-nitropyridin-2-amine is CCc1cnc(CNc2cc([N+](=O)[O-])ccn2)o1.
What is the InChIKey of N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-4-nitropyridin-2-amine?
The InChIKey is DWTVDBBIJBIRSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O3/c1-2-9-6-14-11(18-9)7-13-10-5-8(15(16)17)3-4-12-10/h3-6H,2,7H2,1H3,(H,12,13).
What are the key properties of N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-4-nitropyridin-2-amine?
N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-4-nitropyridin-2-amine has a molecular weight of 248.24 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-4-nitropyridin-2-amine is sourced from PubChem (CID 114180511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).