acetic acid;guanidine;1,7,7-trimethylbicyclo[2.2.1]heptane

C13H27N3O2 — CID 174415589

IUPACacetic acid;guanidine;1,7,7-trimethylbicyclo[2.2.1]heptane
SMILESCC(=O)O.CC12CCC(CC1)C2(C)C.[H]N=C(N)N
InChIInChI=1S/C10H18.C2H4O2.CH5N3/c1-9(2)8-4-6-10(9,3)7-5-8;1-2(3)4;2-1(3)4/h8H,4-7H2,1-3H3;1H3,(H,3,4);(H5,2,3,4)
InChIKeyUGBCLICXBPDAGE-UHFFFAOYSA-N
MW257.38 g/mol
LogP2.15
Rot. Bonds

About acetic acid;guanidine;1,7,7-trimethylbicyclo[2.2.1]heptane

acetic acid;guanidine;1,7,7-trimethylbicyclo[2.2.1]heptane (PubChem CID 174415589) has the molecular formula C13H27N3O2 and a molecular weight of 257.38 g/mol. Its IUPAC name is acetic acid;guanidine;1,7,7-trimethylbicyclo[2.2.1]heptane.

Molecular Properties

Compound Nameacetic acid;guanidine;1,7,7-trimethylbicyclo[2.2.1]heptane
PubChem CID174415589
Molecular FormulaC13H27N3O2
Molecular Weight257.38 g/mol
Exact Mass257.21
IUPAC Nameacetic acid;guanidine;1,7,7-trimethylbicyclo[2.2.1]heptane
SMILESCC(=O)O.CC12CCC(CC1)C2(C)C.[H]N=C(N)N
InChIInChI=1S/C10H18.C2H4O2.CH5N3/c1-9(2)8-4-6-10(9,3)7-5-8;1-2(3)4;2-1(3)4/h8H,4-7H2,1-3H3;1H3,(H,3,4);(H5,2,3,4)
InChIKeyUGBCLICXBPDAGE-UHFFFAOYSA-N
XLogP2.15
TPSA113.19 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 52.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1,7,7-trimethylbicyclo[2.2.1]heptane;hydrate
CID 141349700
phosphoric acid;1,7,7-trimethylbicyclo[2.2.1]heptane
CID 87142437
acetic acid;octadecakis(guanidine)
CID 175088654
acetic acid;pentakis(guanidine)
CID 174792068
2-(7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)acetamide
CID 13039165
acetic acid;guanidine;lanthanum
CID 162180739
2-[1,3,3-trimethyl-2-(methylamino)-2-bicyclo[2.2.1]heptanyl]acetic acid
CID 117067501
(2S)-2-acetamido-3-(7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)propanoic acid
CID 56987297
1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol;urea
CID 170163545
(1R,2R)-2-amino-1,7,7-trimethylbicyclo[2.2.1]heptane-2-carboxylic acid;hydrochloride
CID 164889496
2-amino-1-(1,2,2,3-tetramethylcyclopentyl)ethanone
CID 2750733
1,7,7-trimethylbicyclo[2.2.1]heptane-2-carboxamide
CID 53442813

Frequently Asked Questions

What is the IUPAC name of acetic acid;guanidine;1,7,7-trimethylbicyclo[2.2.1]heptane?
The IUPAC name of acetic acid;guanidine;1,7,7-trimethylbicyclo[2.2.1]heptane (CID 174415589) is acetic acid;guanidine;1,7,7-trimethylbicyclo[2.2.1]heptane.
What is the SMILES notation for acetic acid;guanidine;1,7,7-trimethylbicyclo[2.2.1]heptane?
The canonical SMILES for acetic acid;guanidine;1,7,7-trimethylbicyclo[2.2.1]heptane is CC(=O)O.CC12CCC(CC1)C2(C)C.[H]N=C(N)N.
What is the InChIKey of acetic acid;guanidine;1,7,7-trimethylbicyclo[2.2.1]heptane?
The InChIKey is UGBCLICXBPDAGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18.C2H4O2.CH5N3/c1-9(2)8-4-6-10(9,3)7-5-8;1-2(3)4;2-1(3)4/h8H,4-7H2,1-3H3;1H3,(H,3,4);(H5,2,3,4).
What are the key properties of acetic acid;guanidine;1,7,7-trimethylbicyclo[2.2.1]heptane?
acetic acid;guanidine;1,7,7-trimethylbicyclo[2.2.1]heptane has a molecular weight of 257.38 g/mol, XLogP of 2.15, 0 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;guanidine;1,7,7-trimethylbicyclo[2.2.1]heptane is sourced from PubChem (CID 174415589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).