2-cyanoacetic acid;2-(2H-tetrazol-5-yl)acetic acid

C6H7N5O4 — CID 159042084

IUPAC2-cyanoacetic acid;2-(2H-tetrazol-5-yl)acetic acid
SMILESN#CCC(=O)O.O=C(O)Cc1nn[nH]n1
InChIInChI=1S/C3H4N4O2.C3H3NO2/c8-3(9)1-2-4-6-7-5-2;4-2-1-3(5)6/h1H2,(H,8,9)(H,4,5,6,7);1H2,(H,5,6)
InChIKeyJWENQJDSXFWWIN-UHFFFAOYSA-N
MW213.15 g/mol
LogP-1.19
Rot. Bonds3

About 2-cyanoacetic acid;2-(2H-tetrazol-5-yl)acetic acid

2-cyanoacetic acid;2-(2H-tetrazol-5-yl)acetic acid (PubChem CID 159042084) has the molecular formula C6H7N5O4 and a molecular weight of 213.15 g/mol. Its IUPAC name is 2-cyanoacetic acid;2-(2H-tetrazol-5-yl)acetic acid.

Molecular Properties

Compound Name2-cyanoacetic acid;2-(2H-tetrazol-5-yl)acetic acid
PubChem CID159042084
Molecular FormulaC6H7N5O4
Molecular Weight213.15 g/mol
Exact Mass213.05
IUPAC Name2-cyanoacetic acid;2-(2H-tetrazol-5-yl)acetic acid
SMILESN#CCC(=O)O.O=C(O)Cc1nn[nH]n1
InChIInChI=1S/C3H4N4O2.C3H3NO2/c8-3(9)1-2-4-6-7-5-2;4-2-1-3(5)6/h1H2,(H,8,9)(H,4,5,6,7);1H2,(H,5,6)
InChIKeyJWENQJDSXFWWIN-UHFFFAOYSA-N
XLogP-1.19
TPSA152.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.15
LogP ≤ 5-1.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

hydron;2-(2H-tetrazol-5-yl)acetic acid
CID 174732621
lanthanum;tris(2-(2H-tetrazol-5-yl)acetic acid)
CID 156633731
iron;2-(2H-tetrazol-5-yl)acetic acid;zinc
CID 175714955
2-(azanylidyne(113C)methyl)acetic acid
CID 169436842
ethane;1-(2H-tetrazol-5-yl)propan-2-one
CID 156809476
2-[methyl-[2-(2H-tetrazol-5-yl)acetyl]amino]acetic acid
CID 110498043
2-(2H-tetrazol-5-yl)-N-[2-[[2-(2H-tetrazol-5-yl)acetyl]amino]ethyl]acetamide
CID 22307052
1,1'-biphenyl;1-(2H-tetrazol-5-yl)propan-2-one
CID 175092025
N-(cyanomethyl)-N-ethylpropanamide;2-[ethyl(propanoyl)amino]acetic acid;N-ethyl-N-(2H-tetrazol-5-ylmethyl)propanamide
CID 160746617
N-(2-hydroxyethyl)-2-(2H-tetrazol-5-yl)acetamide
CID 110496403
bis(2-cyanoacetic acid);4-pyridin-4-ylpyridine
CID 139075598
4-(2H-tetrazol-5-ylmethylsulfanyl)benzoic acid
CID 57457055

Frequently Asked Questions

What is the IUPAC name of 2-cyanoacetic acid;2-(2H-tetrazol-5-yl)acetic acid?
The IUPAC name of 2-cyanoacetic acid;2-(2H-tetrazol-5-yl)acetic acid (CID 159042084) is 2-cyanoacetic acid;2-(2H-tetrazol-5-yl)acetic acid.
What is the SMILES notation for 2-cyanoacetic acid;2-(2H-tetrazol-5-yl)acetic acid?
The canonical SMILES for 2-cyanoacetic acid;2-(2H-tetrazol-5-yl)acetic acid is N#CCC(=O)O.O=C(O)Cc1nn[nH]n1.
What is the InChIKey of 2-cyanoacetic acid;2-(2H-tetrazol-5-yl)acetic acid?
The InChIKey is JWENQJDSXFWWIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4N4O2.C3H3NO2/c8-3(9)1-2-4-6-7-5-2;4-2-1-3(5)6/h1H2,(H,8,9)(H,4,5,6,7);1H2,(H,5,6).
What are the key properties of 2-cyanoacetic acid;2-(2H-tetrazol-5-yl)acetic acid?
2-cyanoacetic acid;2-(2H-tetrazol-5-yl)acetic acid has a molecular weight of 213.15 g/mol, XLogP of -1.19, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoacetic acid;2-(2H-tetrazol-5-yl)acetic acid is sourced from PubChem (CID 159042084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).