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

C12H14N4O3 — CID 78961431

IUPACN-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-nitropyridin-2-amine
SMILESCc1noc(C)c1C(C)Nc1ncccc1[N+](=O)[O-]
InChIInChI=1S/C12H14N4O3/c1-7(11-8(2)15-19-9(11)3)14-12-10(16(17)18)5-4-6-13-12/h4-7H,1-3H3,(H,13,14)
InChIKeyPFDNHGCGBZQAIC-UHFFFAOYSA-N
MW262.27 g/mol
LogP2.77
Rot. Bonds4

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

N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-nitropyridin-2-amine (PubChem CID 78961431) has the molecular formula C12H14N4O3 and a molecular weight of 262.27 g/mol. Its IUPAC name is N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-nitropyridin-2-amine.

Molecular Properties

Compound NameN-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-nitropyridin-2-amine
PubChem CID78961431
Molecular FormulaC12H14N4O3
Molecular Weight262.27 g/mol
Exact Mass262.11
IUPAC NameN-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-nitropyridin-2-amine
SMILESCc1noc(C)c1C(C)Nc1ncccc1[N+](=O)[O-]
InChIInChI=1S/C12H14N4O3/c1-7(11-8(2)15-19-9(11)3)14-12-10(16(17)18)5-4-6-13-12/h4-7H,1-3H3,(H,13,14)
InChIKeyPFDNHGCGBZQAIC-UHFFFAOYSA-N
XLogP2.77
TPSA94.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 52.77
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-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]pyrimidin-2-amine
CID 78961774
ethyl 2-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]pyridine-3-carboxylate
CID 79233496
3-nitro-N-(1-thiophen-2-ylethyl)pyridin-2-amine
CID 43397780
N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-methyl-2-nitroaniline
CID 102605183
N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]-3-nitropyridin-2-amine
CID 26437363
N-[1-(1-benzofuran-2-yl)ethyl]-3-nitropyridin-2-amine
CID 46827983
N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-nitropyridin-2-amine
CID 54903766
3-[1-[(3-nitro-2-pyridinyl)amino]ethyl]phenol
CID 51107792
N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-hydrazinylpyridine-3-sulfonamide
CID 79232966
4-(difluoromethylsulfonyl)-N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-nitroaniline
CID 133312071
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-nitropyridin-2-amine
CID 9251966
N-(2-methylpropyl)-3-nitropyridin-2-amine;hydrochloride
CID 163342723

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-nitropyridin-2-amine?
The IUPAC name of N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-nitropyridin-2-amine (CID 78961431) is N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-nitropyridin-2-amine.
What is the SMILES notation for N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-nitropyridin-2-amine?
The canonical SMILES for N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-nitropyridin-2-amine is Cc1noc(C)c1C(C)Nc1ncccc1[N+](=O)[O-].
What is the InChIKey of N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-nitropyridin-2-amine?
The InChIKey is PFDNHGCGBZQAIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3/c1-7(11-8(2)15-19-9(11)3)14-12-10(16(17)18)5-4-6-13-12/h4-7H,1-3H3,(H,13,14).
What are the key properties of N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-nitropyridin-2-amine?
N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-nitropyridin-2-amine has a molecular weight of 262.27 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-nitropyridin-2-amine is sourced from PubChem (CID 78961431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).