benzoic acid;formonitrile

C15H13NO4 — CID 68717416

IUPACbenzoic acid;formonitrile
SMILESC#N.O=C(O)c1ccccc1.O=C(O)c1ccccc1
InChIInChI=1S/2C7H6O2.CHN/c2*8-7(9)6-4-2-1-3-5-6;1-2/h2*1-5H,(H,8,9);1H
InChIKeyWGJBWYWLRITAAU-UHFFFAOYSA-N
MW271.27 g/mol
LogP2.91
Rot. Bonds2

About benzoic acid;formonitrile

benzoic acid;formonitrile (PubChem CID 68717416) has the molecular formula C15H13NO4 and a molecular weight of 271.27 g/mol. Its IUPAC name is benzoic acid;formonitrile.

Molecular Properties

Compound Namebenzoic acid;formonitrile
PubChem CID68717416
Molecular FormulaC15H13NO4
Molecular Weight271.27 g/mol
Exact Mass271.08
IUPAC Namebenzoic acid;formonitrile
SMILESC#N.O=C(O)c1ccccc1.O=C(O)c1ccccc1
InChIInChI=1S/2C7H6O2.CHN/c2*8-7(9)6-4-2-1-3-5-6;1-2/h2*1-5H,(H,8,9);1H
InChIKeyWGJBWYWLRITAAU-UHFFFAOYSA-N
XLogP2.91
TPSA98.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzoic acid;formonitrile?
The IUPAC name of benzoic acid;formonitrile (CID 68717416) is benzoic acid;formonitrile.
What is the SMILES notation for benzoic acid;formonitrile?
The canonical SMILES for benzoic acid;formonitrile is C#N.O=C(O)c1ccccc1.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;formonitrile?
The InChIKey is WGJBWYWLRITAAU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H6O2.CHN/c2*8-7(9)6-4-2-1-3-5-6;1-2/h2*1-5H,(H,8,9);1H.
What are the key properties of benzoic acid;formonitrile?
benzoic acid;formonitrile has a molecular weight of 271.27 g/mol, XLogP of 2.91, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;formonitrile is sourced from PubChem (CID 68717416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).