2-[[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]amino]-6-nitroquinoline-4-carbonitrile

C18H18N4O3 — CID 100894404

IUPAC2-[[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]amino]-6-nitroquinoline-4-carbonitrile
SMILESCC1(C)[C@H](Nc2cc(C#N)c3cc([N+](=O)[O-])ccc3n2)[C@H]2CCO[C@H]21
InChIInChI=1S/C18H18N4O3/c1-18(2)16(12-5-6-25-17(12)18)21-15-7-10(9-19)13-8-11(22(23)24)3-4-14(13)20-15/h3-4,7-8,12,16-17H,5-6H2,1-2H3,(H,20,21)/t12-,16-,17-/m1/s1
InChIKeyYAQFDPSUBLSYFB-CSMYWGQOSA-N
MW338.37 g/mol
LogP3.24
Rot. Bonds3

About 2-[[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]amino]-6-nitroquinoline-4-carbonitrile

2-[[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]amino]-6-nitroquinoline-4-carbonitrile (PubChem CID 100894404) has the molecular formula C18H18N4O3 and a molecular weight of 338.37 g/mol. Its IUPAC name is 2-[[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]amino]-6-nitroquinoline-4-carbonitrile.

Molecular Properties

Compound Name2-[[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]amino]-6-nitroquinoline-4-carbonitrile
PubChem CID100894404
Molecular FormulaC18H18N4O3
Molecular Weight338.37 g/mol
Exact Mass338.14
IUPAC Name2-[[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]amino]-6-nitroquinoline-4-carbonitrile
SMILESCC1(C)[C@H](Nc2cc(C#N)c3cc([N+](=O)[O-])ccc3n2)[C@H]2CCO[C@H]21
InChIInChI=1S/C18H18N4O3/c1-18(2)16(12-5-6-25-17(12)18)21-15-7-10(9-19)13-8-11(22(23)24)3-4-14(13)20-15/h3-4,7-8,12,16-17H,5-6H2,1-2H3,(H,20,21)/t12-,16-,17-/m1/s1
InChIKeyYAQFDPSUBLSYFB-CSMYWGQOSA-N
XLogP3.24
TPSA101.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 53.24
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 2-[[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]amino]-6-nitroquinoline-4-carbonitrile?
The IUPAC name of 2-[[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]amino]-6-nitroquinoline-4-carbonitrile (CID 100894404) is 2-[[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]amino]-6-nitroquinoline-4-carbonitrile.
What is the SMILES notation for 2-[[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]amino]-6-nitroquinoline-4-carbonitrile?
The canonical SMILES for 2-[[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]amino]-6-nitroquinoline-4-carbonitrile is CC1(C)[C@H](Nc2cc(C#N)c3cc([N+](=O)[O-])ccc3n2)[C@H]2CCO[C@H]21.
What is the InChIKey of 2-[[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]amino]-6-nitroquinoline-4-carbonitrile?
The InChIKey is YAQFDPSUBLSYFB-CSMYWGQOSA-N. The full InChI is InChI=1S/C18H18N4O3/c1-18(2)16(12-5-6-25-17(12)18)21-15-7-10(9-19)13-8-11(22(23)24)3-4-14(13)20-15/h3-4,7-8,12,16-17H,5-6H2,1-2H3,(H,20,21)/t12-,16-,17-/m1/s1.
What are the key properties of 2-[[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]amino]-6-nitroquinoline-4-carbonitrile?
2-[[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]amino]-6-nitroquinoline-4-carbonitrile has a molecular weight of 338.37 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]amino]-6-nitroquinoline-4-carbonitrile is sourced from PubChem (CID 100894404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).