6-[(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)amino]-3-nitropyridine-2-carbonitrile

C12H13N5O3 — CID 103472451

IUPAC6-[(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)amino]-3-nitropyridine-2-carbonitrile
SMILESN#Cc1nc(NC2C(N)C3CCOC32)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H13N5O3/c13-5-7-8(17(18)19)1-2-9(15-7)16-11-10(14)6-3-4-20-12(6)11/h1-2,6,10-12H,3-4,14H2,(H,15,16)
InChIKeyFHWHJCCIKHWRLO-UHFFFAOYSA-N
MW275.27 g/mol
LogP0.39
Rot. Bonds3

About 6-[(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)amino]-3-nitropyridine-2-carbonitrile

6-[(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)amino]-3-nitropyridine-2-carbonitrile (PubChem CID 103472451) has the molecular formula C12H13N5O3 and a molecular weight of 275.27 g/mol. Its IUPAC name is 6-[(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)amino]-3-nitropyridine-2-carbonitrile.

Molecular Properties

Compound Name6-[(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)amino]-3-nitropyridine-2-carbonitrile
PubChem CID103472451
Molecular FormulaC12H13N5O3
Molecular Weight275.27 g/mol
Exact Mass275.10
IUPAC Name6-[(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)amino]-3-nitropyridine-2-carbonitrile
SMILESN#Cc1nc(NC2C(N)C3CCOC32)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H13N5O3/c13-5-7-8(17(18)19)1-2-9(15-7)16-11-10(14)6-3-4-20-12(6)11/h1-2,6,10-12H,3-4,14H2,(H,15,16)
InChIKeyFHWHJCCIKHWRLO-UHFFFAOYSA-N
XLogP0.39
TPSA127.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 50.39
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

6-[(2-aminocyclohexyl)amino]-3-nitropyridine-2-carbonitrile
CID 103472216
2-[(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)amino]quinoline-4-carbonitrile
CID 66211507
6-[(4-methylcyclohexyl)amino]-3-nitropyridine-2-carbonitrile
CID 103471198
5-[(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)amino]pyrazine-2-carbonitrile
CID 66212091
7-N-(2-methylpyrimidin-4-yl)-2-oxabicyclo[3.2.0]heptane-6,7-diamine
CID 66212475
3-nitro-6-(oxan-2-ylmethylamino)pyridine-2-carbonitrile
CID 103471500
7-N-(2,3-dimethyl-5-nitroimidazol-4-yl)-2-oxabicyclo[3.2.0]heptane-6,7-diamine
CID 103555036
N-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)-5-methyl-2-nitrobenzamide
CID 66197087
7-N-(2,6-dichloro-4-nitrophenyl)-2-oxabicyclo[3.2.0]heptane-6,7-diamine
CID 106891832
6-(2,3-dihydro-1-benzofuran-3-ylamino)-3-nitropyridine-2-carbonitrile
CID 103471706
3-nitro-6-[(2-propan-2-ylcyclohexyl)amino]pyridine-2-carbonitrile
CID 103471906
6-[(2,3-dimethylcyclohexyl)amino]-3-nitropyridine-2-carbonitrile
CID 103471178

Frequently Asked Questions

What is the IUPAC name of 6-[(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)amino]-3-nitropyridine-2-carbonitrile?
The IUPAC name of 6-[(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)amino]-3-nitropyridine-2-carbonitrile (CID 103472451) is 6-[(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)amino]-3-nitropyridine-2-carbonitrile.
What is the SMILES notation for 6-[(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)amino]-3-nitropyridine-2-carbonitrile?
The canonical SMILES for 6-[(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)amino]-3-nitropyridine-2-carbonitrile is N#Cc1nc(NC2C(N)C3CCOC32)ccc1[N+](=O)[O-].
What is the InChIKey of 6-[(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)amino]-3-nitropyridine-2-carbonitrile?
The InChIKey is FHWHJCCIKHWRLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O3/c13-5-7-8(17(18)19)1-2-9(15-7)16-11-10(14)6-3-4-20-12(6)11/h1-2,6,10-12H,3-4,14H2,(H,15,16).
What are the key properties of 6-[(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)amino]-3-nitropyridine-2-carbonitrile?
6-[(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)amino]-3-nitropyridine-2-carbonitrile has a molecular weight of 275.27 g/mol, XLogP of 0.39, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)amino]-3-nitropyridine-2-carbonitrile is sourced from PubChem (CID 103472451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).