carbonic acid;cyclohexane-1,1-diamine

C7H16N2O3 — CID 175516465

IUPACcarbonic acid;cyclohexane-1,1-diamine
SMILESNC1(N)CCCCC1.O=C(O)O
InChIInChI=1S/C6H14N2.CH2O3/c7-6(8)4-2-1-3-5-6;2-1(3)4/h1-5,7-8H2;(H2,2,3,4)
InChIKeyVGPHBYCWVQCYSN-UHFFFAOYSA-N
MW176.22 g/mol
LogP0.79
Rot. Bonds

About carbonic acid;cyclohexane-1,1-diamine

carbonic acid;cyclohexane-1,1-diamine (PubChem CID 175516465) has the molecular formula C7H16N2O3 and a molecular weight of 176.22 g/mol. Its IUPAC name is carbonic acid;cyclohexane-1,1-diamine.

Molecular Properties

Compound Namecarbonic acid;cyclohexane-1,1-diamine
PubChem CID175516465
Molecular FormulaC7H16N2O3
Molecular Weight176.22 g/mol
Exact Mass176.12
IUPAC Namecarbonic acid;cyclohexane-1,1-diamine
SMILESNC1(N)CCCCC1.O=C(O)O
InChIInChI=1S/C6H14N2.CH2O3/c7-6(8)4-2-1-3-5-6;2-1(3)4/h1-5,7-8H2;(H2,2,3,4)
InChIKeyVGPHBYCWVQCYSN-UHFFFAOYSA-N
XLogP0.79
TPSA109.57 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 50.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of carbonic acid;cyclohexane-1,1-diamine?
The IUPAC name of carbonic acid;cyclohexane-1,1-diamine (CID 175516465) is carbonic acid;cyclohexane-1,1-diamine.
What is the SMILES notation for carbonic acid;cyclohexane-1,1-diamine?
The canonical SMILES for carbonic acid;cyclohexane-1,1-diamine is NC1(N)CCCCC1.O=C(O)O.
What is the InChIKey of carbonic acid;cyclohexane-1,1-diamine?
The InChIKey is VGPHBYCWVQCYSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N2.CH2O3/c7-6(8)4-2-1-3-5-6;2-1(3)4/h1-5,7-8H2;(H2,2,3,4).
What are the key properties of carbonic acid;cyclohexane-1,1-diamine?
carbonic acid;cyclohexane-1,1-diamine has a molecular weight of 176.22 g/mol, XLogP of 0.79, 0 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carbonic acid;cyclohexane-1,1-diamine is sourced from PubChem (CID 175516465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).