benzoic acid;methanamine

C9H16N2O2 — CID 158244769

IUPACbenzoic acid;methanamine
SMILESCN.CN.O=C(O)c1ccccc1
InChIInChI=1S/C7H6O2.2CH5N/c8-7(9)6-4-2-1-3-5-6;2*1-2/h1-5H,(H,8,9);2*2H2,1H3
InChIKeyGFZGPKAPCAGIEG-UHFFFAOYSA-N
MW184.24 g/mol
LogP0.53
Rot. Bonds1

About benzoic acid;methanamine

benzoic acid;methanamine (PubChem CID 158244769) has the molecular formula C9H16N2O2 and a molecular weight of 184.24 g/mol. Its IUPAC name is benzoic acid;methanamine.

Molecular Properties

Compound Namebenzoic acid;methanamine
PubChem CID158244769
Molecular FormulaC9H16N2O2
Molecular Weight184.24 g/mol
Exact Mass184.12
IUPAC Namebenzoic acid;methanamine
SMILESCN.CN.O=C(O)c1ccccc1
InChIInChI=1S/C7H6O2.2CH5N/c8-7(9)6-4-2-1-3-5-6;2*1-2/h1-5H,(H,8,9);2*2H2,1H3
InChIKeyGFZGPKAPCAGIEG-UHFFFAOYSA-N
XLogP0.53
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzoic acid;methanamine?
The IUPAC name of benzoic acid;methanamine (CID 158244769) is benzoic acid;methanamine.
What is the SMILES notation for benzoic acid;methanamine?
The canonical SMILES for benzoic acid;methanamine is CN.CN.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;methanamine?
The InChIKey is GFZGPKAPCAGIEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O2.2CH5N/c8-7(9)6-4-2-1-3-5-6;2*1-2/h1-5H,(H,8,9);2*2H2,1H3.
What are the key properties of benzoic acid;methanamine?
benzoic acid;methanamine has a molecular weight of 184.24 g/mol, XLogP of 0.53, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;methanamine is sourced from PubChem (CID 158244769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).