[(1-cyano-2-methylpropan-2-yl)amino]carbamic acid

C6H11N3O2 — CID 151958239

IUPAC[(1-cyano-2-methylpropan-2-yl)amino]carbamic acid
SMILESCC(C)(CC#N)NNC(=O)O
InChIInChI=1S/C6H11N3O2/c1-6(2,3-4-7)9-8-5(10)11/h8-9H,3H2,1-2H3,(H,10,11)
InChIKeyTYCATIODIBHCSO-UHFFFAOYSA-N
MW157.17 g/mol
LogP0.45
Rot. Bonds3

About [(1-cyano-2-methylpropan-2-yl)amino]carbamic acid

[(1-cyano-2-methylpropan-2-yl)amino]carbamic acid (PubChem CID 151958239) has the molecular formula C6H11N3O2 and a molecular weight of 157.17 g/mol. Its IUPAC name is [(1-cyano-2-methylpropan-2-yl)amino]carbamic acid.

Molecular Properties

Compound Name[(1-cyano-2-methylpropan-2-yl)amino]carbamic acid
PubChem CID151958239
Molecular FormulaC6H11N3O2
Molecular Weight157.17 g/mol
Exact Mass157.09
IUPAC Name[(1-cyano-2-methylpropan-2-yl)amino]carbamic acid
SMILESCC(C)(CC#N)NNC(=O)O
InChIInChI=1S/C6H11N3O2/c1-6(2,3-4-7)9-8-5(10)11/h8-9H,3H2,1-2H3,(H,10,11)
InChIKeyTYCATIODIBHCSO-UHFFFAOYSA-N
XLogP0.45
TPSA85.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.17
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-3-cyano-2-methylpropanoic acid
CID 45086571
ethyl (2S)-2-(cyanomethyl)-2-methylbutanoate
CID 155818706
2-(3-cyano-2,2-dimethylpropoxy)-2-oxoacetic acid
CID 151880848
2-(cyanomethyl)-2-propylpentanoic acid
CID 144903309
ethyl 3-(cyanoamino)-3-methylbutanoate
CID 57008204
(3S)-3-hydroxy-3-methylpent-4-enenitrile
CID 11491924
3-hydroxy-3-methylpent-4-enenitrile
CID 12522362
3-tert-butyl-3-hydroxy-4,4-dimethylpentanenitrile
CID 169324247
3,3,6-trimethyl-4-oxohept-5-enenitrile
CID 130027104
(1-cyano-2,3-dimethylbutan-2-yl) acetate
CID 11159562
[1-(cyanomethylamino)-4,4-dimethyl-1-oxopentan-2-yl]carbamic acid
CID 57258951
3,3-difluorobutanenitrile
CID 83855155

Frequently Asked Questions

What is the IUPAC name of [(1-cyano-2-methylpropan-2-yl)amino]carbamic acid?
The IUPAC name of [(1-cyano-2-methylpropan-2-yl)amino]carbamic acid (CID 151958239) is [(1-cyano-2-methylpropan-2-yl)amino]carbamic acid.
What is the SMILES notation for [(1-cyano-2-methylpropan-2-yl)amino]carbamic acid?
The canonical SMILES for [(1-cyano-2-methylpropan-2-yl)amino]carbamic acid is CC(C)(CC#N)NNC(=O)O.
What is the InChIKey of [(1-cyano-2-methylpropan-2-yl)amino]carbamic acid?
The InChIKey is TYCATIODIBHCSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3O2/c1-6(2,3-4-7)9-8-5(10)11/h8-9H,3H2,1-2H3,(H,10,11).
What are the key properties of [(1-cyano-2-methylpropan-2-yl)amino]carbamic acid?
[(1-cyano-2-methylpropan-2-yl)amino]carbamic acid has a molecular weight of 157.17 g/mol, XLogP of 0.45, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1-cyano-2-methylpropan-2-yl)amino]carbamic acid is sourced from PubChem (CID 151958239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).