(2-cyano-2-methoxyiminoacetyl)carbamic acid

C5H5N3O4 — CID 91248442

IUPAC(2-cyano-2-methoxyiminoacetyl)carbamic acid
SMILESCON=C(C#N)C(=O)NC(=O)O
InChIInChI=1S/C5H5N3O4/c1-12-8-3(2-6)4(9)7-5(10)11/h1H3,(H,7,9)(H,10,11)
InChIKeyDRBKPOPPQRBTLH-UHFFFAOYSA-N
MW171.11 g/mol
LogP-0.69
Rot. Bonds2

About (2-cyano-2-methoxyiminoacetyl)carbamic acid

(2-cyano-2-methoxyiminoacetyl)carbamic acid (PubChem CID 91248442) has the molecular formula C5H5N3O4 and a molecular weight of 171.11 g/mol. Its IUPAC name is (2-cyano-2-methoxyiminoacetyl)carbamic acid.

Molecular Properties

Compound Name(2-cyano-2-methoxyiminoacetyl)carbamic acid
PubChem CID91248442
Molecular FormulaC5H5N3O4
Molecular Weight171.11 g/mol
Exact Mass171.03
IUPAC Name(2-cyano-2-methoxyiminoacetyl)carbamic acid
SMILESCON=C(C#N)C(=O)NC(=O)O
InChIInChI=1S/C5H5N3O4/c1-12-8-3(2-6)4(9)7-5(10)11/h1H3,(H,7,9)(H,10,11)
InChIKeyDRBKPOPPQRBTLH-UHFFFAOYSA-N
XLogP-0.69
TPSA111.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.11
LogP ≤ 5-0.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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 (2-cyano-2-methoxyiminoacetyl)carbamic acid?
The IUPAC name of (2-cyano-2-methoxyiminoacetyl)carbamic acid (CID 91248442) is (2-cyano-2-methoxyiminoacetyl)carbamic acid.
What is the SMILES notation for (2-cyano-2-methoxyiminoacetyl)carbamic acid?
The canonical SMILES for (2-cyano-2-methoxyiminoacetyl)carbamic acid is CON=C(C#N)C(=O)NC(=O)O.
What is the InChIKey of (2-cyano-2-methoxyiminoacetyl)carbamic acid?
The InChIKey is DRBKPOPPQRBTLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N3O4/c1-12-8-3(2-6)4(9)7-5(10)11/h1H3,(H,7,9)(H,10,11).
What are the key properties of (2-cyano-2-methoxyiminoacetyl)carbamic acid?
(2-cyano-2-methoxyiminoacetyl)carbamic acid has a molecular weight of 171.11 g/mol, XLogP of -0.69, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyano-2-methoxyiminoacetyl)carbamic acid is sourced from PubChem (CID 91248442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).