carbonic acid;phenylmethanamine

C8H11NO3 — CID 12998571

IUPACcarbonic acid;phenylmethanamine
SMILESNCc1ccccc1.O=C(O)O
InChIInChI=1S/C7H9N.CH2O3/c8-6-7-4-2-1-3-5-7;2-1(3)4/h1-5H,6,8H2;(H2,2,3,4)
InChIKeyUINUBLPJQXWAJZ-UHFFFAOYSA-N
MW169.18 g/mol
LogP1.37
Rot. Bonds1

About carbonic acid;phenylmethanamine

carbonic acid;phenylmethanamine (PubChem CID 12998571) has the molecular formula C8H11NO3 and a molecular weight of 169.18 g/mol. Its IUPAC name is carbonic acid;phenylmethanamine.

Molecular Properties

Compound Namecarbonic acid;phenylmethanamine
PubChem CID12998571
Molecular FormulaC8H11NO3
Molecular Weight169.18 g/mol
Exact Mass169.07
IUPAC Namecarbonic acid;phenylmethanamine
SMILESNCc1ccccc1.O=C(O)O
InChIInChI=1S/C7H9N.CH2O3/c8-6-7-4-2-1-3-5-7;2-1(3)4/h1-5H,6,8H2;(H2,2,3,4)
InChIKeyUINUBLPJQXWAJZ-UHFFFAOYSA-N
XLogP1.37
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of carbonic acid;phenylmethanamine?
The IUPAC name of carbonic acid;phenylmethanamine (CID 12998571) is carbonic acid;phenylmethanamine.
What is the SMILES notation for carbonic acid;phenylmethanamine?
The canonical SMILES for carbonic acid;phenylmethanamine is NCc1ccccc1.O=C(O)O.
What is the InChIKey of carbonic acid;phenylmethanamine?
The InChIKey is UINUBLPJQXWAJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N.CH2O3/c8-6-7-4-2-1-3-5-7;2-1(3)4/h1-5H,6,8H2;(H2,2,3,4).
What are the key properties of carbonic acid;phenylmethanamine?
carbonic acid;phenylmethanamine has a molecular weight of 169.18 g/mol, XLogP of 1.37, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for carbonic acid;phenylmethanamine is sourced from PubChem (CID 12998571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).