sodium (2R,4R)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylate

C8H7N2NaO2 — CID 166572816

IUPACsodium (2R,4R)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylate
SMILESO=C([O-])c1n[nH]c2c1C[C@H]1C[C@@H]21.[Na+]
InChIInChI=1S/C8H8N2O2.Na/c11-8(12)7-5-2-3-1-4(3)6(5)9-10-7;/h3-4H,1-2H2,(H,9,10)(H,11,12);/q;+1/p-1/t3-,4-;/m1./s1
InChIKeyHENQNYKCIKMKIV-VKKIDBQXSA-M
MW186.15 g/mol
LogP-3.56
Rot. Bonds1

About sodium (2R,4R)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylate

sodium (2R,4R)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylate (PubChem CID 166572816) has the molecular formula C8H7N2NaO2 and a molecular weight of 186.15 g/mol. Its IUPAC name is sodium (2R,4R)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylate.

Molecular Properties

Compound Namesodium (2R,4R)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylate
PubChem CID166572816
Molecular FormulaC8H7N2NaO2
Molecular Weight186.15 g/mol
Exact Mass186.04
IUPAC Namesodium (2R,4R)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylate
SMILESO=C([O-])c1n[nH]c2c1C[C@H]1C[C@@H]21.[Na+]
InChIInChI=1S/C8H8N2O2.Na/c11-8(12)7-5-2-3-1-4(3)6(5)9-10-7;/h3-4H,1-2H2,(H,9,10)(H,11,12);/q;+1/p-1/t3-,4-;/m1./s1
InChIKeyHENQNYKCIKMKIV-VKKIDBQXSA-M
XLogP-3.56
TPSA68.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.15
LogP ≤ 5-3.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 69059838
N-tert-butyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 123275273
4-[[(2R,4R)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid
CID 166289988
N-(1,3-dihydroxy-2-methylpropan-2-yl)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 123716391
(2R,4R)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide;ethyl (2R,4R)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylate
CID 158488978
N-[1-(4-fluorophenyl)cyclopropyl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 123741168
(2R,4R)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carbaldehyde
CID 89145803
N-[1-(4-fluorophenyl)propan-2-yl]-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxamide
CID 123349052
N-propyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-7-amine
CID 130526185
(2S,4R)-spiro[8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-3,1'-cyclopentane]-7-carboxylic acid
CID 57413548
(2S,4R)-3,3-dimethyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylic acid
CID 57413452
1-(3,3-dimethyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-7-yl)ethanone
CID 58906754

Frequently Asked Questions

What is the IUPAC name of sodium (2R,4R)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylate?
The IUPAC name of sodium (2R,4R)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylate (CID 166572816) is sodium (2R,4R)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylate.
What is the SMILES notation for sodium (2R,4R)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylate?
The canonical SMILES for sodium (2R,4R)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylate is O=C([O-])c1n[nH]c2c1C[C@H]1C[C@@H]21.[Na+].
What is the InChIKey of sodium (2R,4R)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylate?
The InChIKey is HENQNYKCIKMKIV-VKKIDBQXSA-M. The full InChI is InChI=1S/C8H8N2O2.Na/c11-8(12)7-5-2-3-1-4(3)6(5)9-10-7;/h3-4H,1-2H2,(H,9,10)(H,11,12);/q;+1/p-1/t3-,4-;/m1./s1.
What are the key properties of sodium (2R,4R)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylate?
sodium (2R,4R)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylate has a molecular weight of 186.15 g/mol, XLogP of -3.56, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2R,4R)-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-7-carboxylate is sourced from PubChem (CID 166572816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).