[C-(3-cyano-2-methylpropyl)-N-hydroxycarbonimidoyl]-methylcarbamic acid

C8H13N3O3 — CID 173444489

IUPAC[C-(3-cyano-2-methylpropyl)-N-hydroxycarbonimidoyl]-methylcarbamic acid
SMILESCC(CC#N)CC(=NO)N(C)C(=O)O
InChIInChI=1S/C8H13N3O3/c1-6(3-4-9)5-7(10-14)11(2)8(12)13/h6,14H,3,5H2,1-2H3,(H,12,13)
InChIKeyPOQKJNSNYHAMCL-UHFFFAOYSA-N
MW199.21 g/mol
LogP1.32
Rot. Bonds3

About [C-(3-cyano-2-methylpropyl)-N-hydroxycarbonimidoyl]-methylcarbamic acid

[C-(3-cyano-2-methylpropyl)-N-hydroxycarbonimidoyl]-methylcarbamic acid (PubChem CID 173444489) has the molecular formula C8H13N3O3 and a molecular weight of 199.21 g/mol. Its IUPAC name is [C-(3-cyano-2-methylpropyl)-N-hydroxycarbonimidoyl]-methylcarbamic acid.

Molecular Properties

Compound Name[C-(3-cyano-2-methylpropyl)-N-hydroxycarbonimidoyl]-methylcarbamic acid
PubChem CID173444489
Molecular FormulaC8H13N3O3
Molecular Weight199.21 g/mol
Exact Mass199.10
IUPAC Name[C-(3-cyano-2-methylpropyl)-N-hydroxycarbonimidoyl]-methylcarbamic acid
SMILESCC(CC#N)CC(=NO)N(C)C(=O)O
InChIInChI=1S/C8H13N3O3/c1-6(3-4-9)5-7(10-14)11(2)8(12)13/h6,14H,3,5H2,1-2H3,(H,12,13)
InChIKeyPOQKJNSNYHAMCL-UHFFFAOYSA-N
XLogP1.32
TPSA96.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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 [C-(3-cyano-2-methylpropyl)-N-hydroxycarbonimidoyl]-methylcarbamic acid?
The IUPAC name of [C-(3-cyano-2-methylpropyl)-N-hydroxycarbonimidoyl]-methylcarbamic acid (CID 173444489) is [C-(3-cyano-2-methylpropyl)-N-hydroxycarbonimidoyl]-methylcarbamic acid.
What is the SMILES notation for [C-(3-cyano-2-methylpropyl)-N-hydroxycarbonimidoyl]-methylcarbamic acid?
The canonical SMILES for [C-(3-cyano-2-methylpropyl)-N-hydroxycarbonimidoyl]-methylcarbamic acid is CC(CC#N)CC(=NO)N(C)C(=O)O.
What is the InChIKey of [C-(3-cyano-2-methylpropyl)-N-hydroxycarbonimidoyl]-methylcarbamic acid?
The InChIKey is POQKJNSNYHAMCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O3/c1-6(3-4-9)5-7(10-14)11(2)8(12)13/h6,14H,3,5H2,1-2H3,(H,12,13).
What are the key properties of [C-(3-cyano-2-methylpropyl)-N-hydroxycarbonimidoyl]-methylcarbamic acid?
[C-(3-cyano-2-methylpropyl)-N-hydroxycarbonimidoyl]-methylcarbamic acid has a molecular weight of 199.21 g/mol, XLogP of 1.32, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [C-(3-cyano-2-methylpropyl)-N-hydroxycarbonimidoyl]-methylcarbamic acid is sourced from PubChem (CID 173444489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).