[(E)-but-2-enoyl]carbamic acid

C5H7NO3 — CID 21113509

IUPAC[(E)-but-2-enoyl]carbamic acid
SMILESC/C=C/C(=O)NC(=O)O
InChIInChI=1S/C5H7NO3/c1-2-3-4(7)6-5(8)9/h2-3H,1H3,(H,6,7)(H,8,9)/b3-2+
InChIKeyHXHFFEQXXHEJFM-NSCUHMNNSA-N
MW129.11 g/mol
LogP0.36
Rot. Bonds1

About [(E)-but-2-enoyl]carbamic acid

[(E)-but-2-enoyl]carbamic acid (PubChem CID 21113509) has the molecular formula C5H7NO3 and a molecular weight of 129.11 g/mol. Its IUPAC name is [(E)-but-2-enoyl]carbamic acid.

Molecular Properties

Compound Name[(E)-but-2-enoyl]carbamic acid
PubChem CID21113509
Molecular FormulaC5H7NO3
Molecular Weight129.11 g/mol
Exact Mass129.04
IUPAC Name[(E)-but-2-enoyl]carbamic acid
SMILESC/C=C/C(=O)NC(=O)O
InChIInChI=1S/C5H7NO3/c1-2-3-4(7)6-5(8)9/h2-3H,1H3,(H,6,7)(H,8,9)/b3-2+
InChIKeyHXHFFEQXXHEJFM-NSCUHMNNSA-N
XLogP0.36
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.11
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-but-2-enoyl]carbamic acid?
The IUPAC name of [(E)-but-2-enoyl]carbamic acid (CID 21113509) is [(E)-but-2-enoyl]carbamic acid.
What is the SMILES notation for [(E)-but-2-enoyl]carbamic acid?
The canonical SMILES for [(E)-but-2-enoyl]carbamic acid is C/C=C/C(=O)NC(=O)O.
What is the InChIKey of [(E)-but-2-enoyl]carbamic acid?
The InChIKey is HXHFFEQXXHEJFM-NSCUHMNNSA-N. The full InChI is InChI=1S/C5H7NO3/c1-2-3-4(7)6-5(8)9/h2-3H,1H3,(H,6,7)(H,8,9)/b3-2+.
What are the key properties of [(E)-but-2-enoyl]carbamic acid?
[(E)-but-2-enoyl]carbamic acid has a molecular weight of 129.11 g/mol, XLogP of 0.36, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-but-2-enoyl]carbamic acid is sourced from PubChem (CID 21113509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).