6-azabicyclo[3.1.0]hexa-1(6),2,4-triene;formic acid

C6H5NO2 — CID 18989093

IUPAC6-azabicyclo[3.1.0]hexa-1(6),2,4-triene;formic acid
SMILESO=CO.c1cc2nc-2c1
InChIInChI=1S/C5H3N.CH2O2/c1-2-4-5(3-1)6-4;2-1-3/h1-3H;1H,(H,2,3)
InChIKeyMCIPCCQOSUYLCA-UHFFFAOYSA-N
MW123.11 g/mol
LogP0.76
Rot. Bonds

About 6-azabicyclo[3.1.0]hexa-1(6),2,4-triene;formic acid

6-azabicyclo[3.1.0]hexa-1(6),2,4-triene;formic acid (PubChem CID 18989093) has the molecular formula C6H5NO2 and a molecular weight of 123.11 g/mol. Its IUPAC name is 6-azabicyclo[3.1.0]hexa-1(6),2,4-triene;formic acid.

Molecular Properties

Compound Name6-azabicyclo[3.1.0]hexa-1(6),2,4-triene;formic acid
PubChem CID18989093
Molecular FormulaC6H5NO2
Molecular Weight123.11 g/mol
Exact Mass123.03
IUPAC Name6-azabicyclo[3.1.0]hexa-1(6),2,4-triene;formic acid
SMILESO=CO.c1cc2nc-2c1
InChIInChI=1S/C5H3N.CH2O2/c1-2-4-5(3-1)6-4;2-1-3/h1-3H;1H,(H,2,3)
InChIKeyMCIPCCQOSUYLCA-UHFFFAOYSA-N
XLogP0.76
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.11
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

6-(6-formyl-2-pyridinyl)pyridine-2-carbaldehyde
CID 4975903
formic acid;naphthalene
CID 137353924
formic acid;naphthalene;hydrochloride
CID 172855923
1-[6-[6-[6-[6-(6-acetyl-2-pyridinyl)-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]ethanone
CID 86093047
39,40,45,46-tetrazanonacyclo[32.2.2.22,5.216,19.220,23.16,10.111,15.124,28.129,33]octatetraconta-1(36),2(48),3,5(47),6(46),7,9,11,13,15(45),16(44),17,19(43),20,22,24(40),25,27,29,31,33(39),34,37,41-tetracosaene
CID 153310633
[6-(6-phosphono-2-pyridinyl)-2-pyridinyl]phosphonic acid
CID 11709459
6-azabicyclo[3.1.0]hexa-1(6),2,4-triene;tert-butyl hydrogen carbonate
CID 174857141
6-bromobicyclo[3.1.0]hexa-1(6),2,4-triene;formic acid
CID 174378764
2H-benzotriazol-4-ol;formic acid
CID 175461289
benzene;formic acid;dihydrochloride
CID 70483713
3-(6-pyridazin-3-yl-2-pyridinyl)pyridazine
CID 6417966
formic acid;1,3-xylene;hydrochloride
CID 143757587

Frequently Asked Questions

What is the IUPAC name of 6-azabicyclo[3.1.0]hexa-1(6),2,4-triene;formic acid?
The IUPAC name of 6-azabicyclo[3.1.0]hexa-1(6),2,4-triene;formic acid (CID 18989093) is 6-azabicyclo[3.1.0]hexa-1(6),2,4-triene;formic acid.
What is the SMILES notation for 6-azabicyclo[3.1.0]hexa-1(6),2,4-triene;formic acid?
The canonical SMILES for 6-azabicyclo[3.1.0]hexa-1(6),2,4-triene;formic acid is O=CO.c1cc2nc-2c1.
What is the InChIKey of 6-azabicyclo[3.1.0]hexa-1(6),2,4-triene;formic acid?
The InChIKey is MCIPCCQOSUYLCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3N.CH2O2/c1-2-4-5(3-1)6-4;2-1-3/h1-3H;1H,(H,2,3).
What are the key properties of 6-azabicyclo[3.1.0]hexa-1(6),2,4-triene;formic acid?
6-azabicyclo[3.1.0]hexa-1(6),2,4-triene;formic acid has a molecular weight of 123.11 g/mol, XLogP of 0.76, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-azabicyclo[3.1.0]hexa-1(6),2,4-triene;formic acid is sourced from PubChem (CID 18989093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).