N,N-bis(cyanomethyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide

C14H17N3O3 — CID 3159348

IUPACN,N-bis(cyanomethyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
SMILESCC12CCC(C(=O)N(CC#N)CC#N)(OC1=O)C2(C)C
InChIInChI=1S/C14H17N3O3/c1-12(2)13(3)4-5-14(12,20-11(13)19)10(18)17(8-6-15)9-7-16/h4-5,8-9H2,1-3H3
InChIKeyCWEKPXUPSQVBBT-UHFFFAOYSA-N
MW275.31 g/mol
LogP0.98
Rot. Bonds3

About N,N-bis(cyanomethyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide

N,N-bis(cyanomethyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 3159348) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is N,N-bis(cyanomethyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

Compound NameN,N-bis(cyanomethyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
PubChem CID3159348
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC NameN,N-bis(cyanomethyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
SMILESCC12CCC(C(=O)N(CC#N)CC#N)(OC1=O)C2(C)C
InChIInChI=1S/C14H17N3O3/c1-12(2)13(3)4-5-14(12,20-11(13)19)10(18)17(8-6-15)9-7-16/h4-5,8-9H2,1-3H3
InChIKeyCWEKPXUPSQVBBT-UHFFFAOYSA-N
XLogP0.98
TPSA94.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-bis(cyanomethyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
The IUPAC name of N,N-bis(cyanomethyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide (CID 3159348) is N,N-bis(cyanomethyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide.
What is the SMILES notation for N,N-bis(cyanomethyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
The canonical SMILES for N,N-bis(cyanomethyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide is CC12CCC(C(=O)N(CC#N)CC#N)(OC1=O)C2(C)C.
What is the InChIKey of N,N-bis(cyanomethyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
The InChIKey is CWEKPXUPSQVBBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-12(2)13(3)4-5-14(12,20-11(13)19)10(18)17(8-6-15)9-7-16/h4-5,8-9H2,1-3H3.
What are the key properties of N,N-bis(cyanomethyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
N,N-bis(cyanomethyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 275.31 g/mol, XLogP of 0.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(cyanomethyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 3159348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).