N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-5-methyl-3-nitropyridin-2-amine

C14H20N4O3 — CID 79035479

IUPACN-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-5-methyl-3-nitropyridin-2-amine
SMILESCc1cnc(NCC2CN3CCCC3CO2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H20N4O3/c1-10-5-13(18(19)20)14(15-6-10)16-7-12-8-17-4-2-3-11(17)9-21-12/h5-6,11-12H,2-4,7-9H2,1H3,(H,15,16)
InChIKeyKRBCUDIMASFGPW-UHFFFAOYSA-N
MW292.34 g/mol
LogP1.57
Rot. Bonds4

About N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-5-methyl-3-nitropyridin-2-amine

N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-5-methyl-3-nitropyridin-2-amine (PubChem CID 79035479) has the molecular formula C14H20N4O3 and a molecular weight of 292.34 g/mol. Its IUPAC name is N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-5-methyl-3-nitropyridin-2-amine.

Molecular Properties

Compound NameN-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-5-methyl-3-nitropyridin-2-amine
PubChem CID79035479
Molecular FormulaC14H20N4O3
Molecular Weight292.34 g/mol
Exact Mass292.15
IUPAC NameN-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-5-methyl-3-nitropyridin-2-amine
SMILESCc1cnc(NCC2CN3CCCC3CO2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H20N4O3/c1-10-5-13(18(19)20)14(15-6-10)16-7-12-8-17-4-2-3-11(17)9-21-12/h5-6,11-12H,2-4,7-9H2,1H3,(H,15,16)
InChIKeyKRBCUDIMASFGPW-UHFFFAOYSA-N
XLogP1.57
TPSA80.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 51.57
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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Frequently Asked Questions

What is the IUPAC name of N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-5-methyl-3-nitropyridin-2-amine?
The IUPAC name of N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-5-methyl-3-nitropyridin-2-amine (CID 79035479) is N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-5-methyl-3-nitropyridin-2-amine.
What is the SMILES notation for N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-5-methyl-3-nitropyridin-2-amine?
The canonical SMILES for N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-5-methyl-3-nitropyridin-2-amine is Cc1cnc(NCC2CN3CCCC3CO2)c([N+](=O)[O-])c1.
What is the InChIKey of N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-5-methyl-3-nitropyridin-2-amine?
The InChIKey is KRBCUDIMASFGPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O3/c1-10-5-13(18(19)20)14(15-6-10)16-7-12-8-17-4-2-3-11(17)9-21-12/h5-6,11-12H,2-4,7-9H2,1H3,(H,15,16).
What are the key properties of N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-5-methyl-3-nitropyridin-2-amine?
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-5-methyl-3-nitropyridin-2-amine has a molecular weight of 292.34 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-5-methyl-3-nitropyridin-2-amine is sourced from PubChem (CID 79035479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).