benzene;carbonic acid;cyclohexanamine

C13H21NO3 — CID 158956378

IUPACbenzene;carbonic acid;cyclohexanamine
SMILESNC1CCCCC1.O=C(O)O.c1ccccc1
InChIInChI=1S/C6H13N.C6H6.CH2O3/c7-6-4-2-1-3-5-6;1-2-4-6-5-3-1;2-1(3)4/h6H,1-5,7H2;1-6H;(H2,2,3,4)
InChIKeyJMBBFFCKENUYSQ-UHFFFAOYSA-N
MW239.32 g/mol
LogP3.19
Rot. Bonds

About benzene;carbonic acid;cyclohexanamine

benzene;carbonic acid;cyclohexanamine (PubChem CID 158956378) has the molecular formula C13H21NO3 and a molecular weight of 239.32 g/mol. Its IUPAC name is benzene;carbonic acid;cyclohexanamine.

Molecular Properties

Compound Namebenzene;carbonic acid;cyclohexanamine
PubChem CID158956378
Molecular FormulaC13H21NO3
Molecular Weight239.32 g/mol
Exact Mass239.15
IUPAC Namebenzene;carbonic acid;cyclohexanamine
SMILESNC1CCCCC1.O=C(O)O.c1ccccc1
InChIInChI=1S/C6H13N.C6H6.CH2O3/c7-6-4-2-1-3-5-6;1-2-4-6-5-3-1;2-1(3)4/h6H,1-5,7H2;1-6H;(H2,2,3,4)
InChIKeyJMBBFFCKENUYSQ-UHFFFAOYSA-N
XLogP3.19
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of benzene;carbonic acid;cyclohexanamine?
The IUPAC name of benzene;carbonic acid;cyclohexanamine (CID 158956378) is benzene;carbonic acid;cyclohexanamine.
What is the SMILES notation for benzene;carbonic acid;cyclohexanamine?
The canonical SMILES for benzene;carbonic acid;cyclohexanamine is NC1CCCCC1.O=C(O)O.c1ccccc1.
What is the InChIKey of benzene;carbonic acid;cyclohexanamine?
The InChIKey is JMBBFFCKENUYSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13N.C6H6.CH2O3/c7-6-4-2-1-3-5-6;1-2-4-6-5-3-1;2-1(3)4/h6H,1-5,7H2;1-6H;(H2,2,3,4).
What are the key properties of benzene;carbonic acid;cyclohexanamine?
benzene;carbonic acid;cyclohexanamine has a molecular weight of 239.32 g/mol, XLogP of 3.19, 0 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;carbonic acid;cyclohexanamine is sourced from PubChem (CID 158956378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).