N-isocyanato-N-propan-2-yl-1H-imidazol-2-amine

C7H10N4O — CID 54567793

IUPACN-isocyanato-N-propan-2-yl-1H-imidazol-2-amine
SMILESCC(C)N(N=C=O)c1ncc[nH]1
InChIInChI=1S/C7H10N4O/c1-6(2)11(10-5-12)7-8-3-4-9-7/h3-4,6H,1-2H3,(H,8,9)
InChIKeyZVBRZWPNCOBZCD-UHFFFAOYSA-N
MW166.18 g/mol
LogP0.88
Rot. Bonds3

About N-isocyanato-N-propan-2-yl-1H-imidazol-2-amine

N-isocyanato-N-propan-2-yl-1H-imidazol-2-amine (PubChem CID 54567793) has the molecular formula C7H10N4O and a molecular weight of 166.18 g/mol. Its IUPAC name is N-isocyanato-N-propan-2-yl-1H-imidazol-2-amine.

Molecular Properties

Compound NameN-isocyanato-N-propan-2-yl-1H-imidazol-2-amine
PubChem CID54567793
Molecular FormulaC7H10N4O
Molecular Weight166.18 g/mol
Exact Mass166.09
IUPAC NameN-isocyanato-N-propan-2-yl-1H-imidazol-2-amine
SMILESCC(C)N(N=C=O)c1ncc[nH]1
InChIInChI=1S/C7H10N4O/c1-6(2)11(10-5-12)7-8-3-4-9-7/h3-4,6H,1-2H3,(H,8,9)
InChIKeyZVBRZWPNCOBZCD-UHFFFAOYSA-N
XLogP0.88
TPSA61.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-isocyanato-N-propan-2-yl-1H-imidazol-2-amine?
The IUPAC name of N-isocyanato-N-propan-2-yl-1H-imidazol-2-amine (CID 54567793) is N-isocyanato-N-propan-2-yl-1H-imidazol-2-amine.
What is the SMILES notation for N-isocyanato-N-propan-2-yl-1H-imidazol-2-amine?
The canonical SMILES for N-isocyanato-N-propan-2-yl-1H-imidazol-2-amine is CC(C)N(N=C=O)c1ncc[nH]1.
What is the InChIKey of N-isocyanato-N-propan-2-yl-1H-imidazol-2-amine?
The InChIKey is ZVBRZWPNCOBZCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N4O/c1-6(2)11(10-5-12)7-8-3-4-9-7/h3-4,6H,1-2H3,(H,8,9).
What are the key properties of N-isocyanato-N-propan-2-yl-1H-imidazol-2-amine?
N-isocyanato-N-propan-2-yl-1H-imidazol-2-amine has a molecular weight of 166.18 g/mol, XLogP of 0.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-isocyanato-N-propan-2-yl-1H-imidazol-2-amine is sourced from PubChem (CID 54567793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).