3-[bis(cyanomethyl)amino]-2,2-dimethyl-3-oxopropanoic acid

C9H11N3O3 — CID 82813360

IUPAC3-[bis(cyanomethyl)amino]-2,2-dimethyl-3-oxopropanoic acid
SMILESCC(C)(C(=O)O)C(=O)N(CC#N)CC#N
InChIInChI=1S/C9H11N3O3/c1-9(2,8(14)15)7(13)12(5-3-10)6-4-11/h5-6H2,1-2H3,(H,14,15)
InChIKeyJIGZCXNBMUKGMX-UHFFFAOYSA-N
MW209.20 g/mol
LogP-0.03
Rot. Bonds4

About 3-[bis(cyanomethyl)amino]-2,2-dimethyl-3-oxopropanoic acid

3-[bis(cyanomethyl)amino]-2,2-dimethyl-3-oxopropanoic acid (PubChem CID 82813360) has the molecular formula C9H11N3O3 and a molecular weight of 209.20 g/mol. Its IUPAC name is 3-[bis(cyanomethyl)amino]-2,2-dimethyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[bis(cyanomethyl)amino]-2,2-dimethyl-3-oxopropanoic acid
PubChem CID82813360
Molecular FormulaC9H11N3O3
Molecular Weight209.20 g/mol
Exact Mass209.08
IUPAC Name3-[bis(cyanomethyl)amino]-2,2-dimethyl-3-oxopropanoic acid
SMILESCC(C)(C(=O)O)C(=O)N(CC#N)CC#N
InChIInChI=1S/C9H11N3O3/c1-9(2,8(14)15)7(13)12(5-3-10)6-4-11/h5-6H2,1-2H3,(H,14,15)
InChIKeyJIGZCXNBMUKGMX-UHFFFAOYSA-N
XLogP-0.03
TPSA105.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.20
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

N,N-bis(cyanomethyl)-2-(ethylamino)-2-methylpropanamide
CID 62831725
3-[2-cyanoethyl(methyl)amino]-2,2-dimethyl-3-oxopropanoic acid
CID 82821162
N-(cyanomethyl)-2-methyl-2-phenyl-N-propylpropanamide
CID 61224496
N,N-bis(cyanomethyl)-2,2,3,3-tetrafluoropropanamide
CID 103733396
3-[2-cyanopropyl(methyl)amino]-2,2-dimethyl-3-oxopropanoic acid
CID 82820621
tert-butyl N-(cyanomethyl)-N-[2-[cyanomethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamate
CID 23299905
1,1-bis(cyanomethyl)-3,3-dimethylurea
CID 116653848
N-(cyanomethyl)-N-ethylacetamide
CID 14023628
3-[ethyl(prop-2-enyl)amino]-2,2-dimethyl-3-oxopropanoic acid
CID 82821512
2-(4-chlorophenoxy)-N,N-bis(cyanomethyl)-2-methylpropanamide
CID 3645295
tert-butyl N-(cyanomethyl)-N-prop-2-ynylcarbamate
CID 130483940
3-[cyclopropylmethyl(ethyl)amino]-2,2-dimethyl-3-oxopropanoic acid
CID 82820640

Frequently Asked Questions

What is the IUPAC name of 3-[bis(cyanomethyl)amino]-2,2-dimethyl-3-oxopropanoic acid?
The IUPAC name of 3-[bis(cyanomethyl)amino]-2,2-dimethyl-3-oxopropanoic acid (CID 82813360) is 3-[bis(cyanomethyl)amino]-2,2-dimethyl-3-oxopropanoic acid.
What is the SMILES notation for 3-[bis(cyanomethyl)amino]-2,2-dimethyl-3-oxopropanoic acid?
The canonical SMILES for 3-[bis(cyanomethyl)amino]-2,2-dimethyl-3-oxopropanoic acid is CC(C)(C(=O)O)C(=O)N(CC#N)CC#N.
What is the InChIKey of 3-[bis(cyanomethyl)amino]-2,2-dimethyl-3-oxopropanoic acid?
The InChIKey is JIGZCXNBMUKGMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O3/c1-9(2,8(14)15)7(13)12(5-3-10)6-4-11/h5-6H2,1-2H3,(H,14,15).
What are the key properties of 3-[bis(cyanomethyl)amino]-2,2-dimethyl-3-oxopropanoic acid?
3-[bis(cyanomethyl)amino]-2,2-dimethyl-3-oxopropanoic acid has a molecular weight of 209.20 g/mol, XLogP of -0.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(cyanomethyl)amino]-2,2-dimethyl-3-oxopropanoic acid is sourced from PubChem (CID 82813360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).