(2-methylprop-2-enoylamino)methylidenecarbamic acid

C6H8N2O3 — CID 54433982

IUPAC(2-methylprop-2-enoylamino)methylidenecarbamic acid
SMILESC=C(C)C(=O)NC=NC(=O)O
InChIInChI=1S/C6H8N2O3/c1-4(2)5(9)7-3-8-6(10)11/h3H,1H2,2H3,(H,10,11)(H,7,8,9)
InChIKeyWJLIWPSAQWMXAF-UHFFFAOYSA-N
MW156.14 g/mol
LogP0.38
Rot. Bonds2

About (2-methylprop-2-enoylamino)methylidenecarbamic acid

(2-methylprop-2-enoylamino)methylidenecarbamic acid (PubChem CID 54433982) has the molecular formula C6H8N2O3 and a molecular weight of 156.14 g/mol. Its IUPAC name is (2-methylprop-2-enoylamino)methylidenecarbamic acid.

Molecular Properties

Compound Name(2-methylprop-2-enoylamino)methylidenecarbamic acid
PubChem CID54433982
Molecular FormulaC6H8N2O3
Molecular Weight156.14 g/mol
Exact Mass156.05
IUPAC Name(2-methylprop-2-enoylamino)methylidenecarbamic acid
SMILESC=C(C)C(=O)NC=NC(=O)O
InChIInChI=1S/C6H8N2O3/c1-4(2)5(9)7-3-8-6(10)11/h3H,1H2,2H3,(H,10,11)(H,7,8,9)
InChIKeyWJLIWPSAQWMXAF-UHFFFAOYSA-N
XLogP0.38
TPSA78.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.14
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-methylprop-2-enoylamino)methylidenecarbamic acid?
The IUPAC name of (2-methylprop-2-enoylamino)methylidenecarbamic acid (CID 54433982) is (2-methylprop-2-enoylamino)methylidenecarbamic acid.
What is the SMILES notation for (2-methylprop-2-enoylamino)methylidenecarbamic acid?
The canonical SMILES for (2-methylprop-2-enoylamino)methylidenecarbamic acid is C=C(C)C(=O)NC=NC(=O)O.
What is the InChIKey of (2-methylprop-2-enoylamino)methylidenecarbamic acid?
The InChIKey is WJLIWPSAQWMXAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O3/c1-4(2)5(9)7-3-8-6(10)11/h3H,1H2,2H3,(H,10,11)(H,7,8,9).
What are the key properties of (2-methylprop-2-enoylamino)methylidenecarbamic acid?
(2-methylprop-2-enoylamino)methylidenecarbamic acid has a molecular weight of 156.14 g/mol, XLogP of 0.38, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylprop-2-enoylamino)methylidenecarbamic acid is sourced from PubChem (CID 54433982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).