3-hydroxy-1-isocyanatopent-4-en-2-one

C6H7NO3 — CID 57023210

IUPAC3-hydroxy-1-isocyanatopent-4-en-2-one
SMILESC=CC(O)C(=O)CN=C=O
InChIInChI=1S/C6H7NO3/c1-2-5(9)6(10)3-7-4-8/h2,5,9H,1,3H2
InChIKeyXWLNMWDCXALVHJ-UHFFFAOYSA-N
MW141.13 g/mol
LogP-0.56
Rot. Bonds4

About 3-hydroxy-1-isocyanatopent-4-en-2-one

3-hydroxy-1-isocyanatopent-4-en-2-one (PubChem CID 57023210) has the molecular formula C6H7NO3 and a molecular weight of 141.13 g/mol. Its IUPAC name is 3-hydroxy-1-isocyanatopent-4-en-2-one.

Molecular Properties

Compound Name3-hydroxy-1-isocyanatopent-4-en-2-one
PubChem CID57023210
Molecular FormulaC6H7NO3
Molecular Weight141.13 g/mol
Exact Mass141.04
IUPAC Name3-hydroxy-1-isocyanatopent-4-en-2-one
SMILESC=CC(O)C(=O)CN=C=O
InChIInChI=1S/C6H7NO3/c1-2-5(9)6(10)3-7-4-8/h2,5,9H,1,3H2
InChIKeyXWLNMWDCXALVHJ-UHFFFAOYSA-N
XLogP-0.56
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.13
LogP ≤ 5-0.56
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

isocyanatomethanol
CID 22134319
2-hydroxybut-3-enoyloxymethyl 2-hydroxybut-3-enoate
CID 157483884
4-hydroxy-1-trimethoxysilylhex-5-en-3-one
CID 91292581
(NE)-N-(1-isocyanatopropan-2-ylidene)hydroxylamine
CID 141465847
(3S)-3-hydroxypent-4-enoic acid
CID 12740485
3-(isocyanatomethyl)-2,4-dimethylpent-2-ene
CID 58801055
(5S)-1,5-dihydroxyhept-6-ene-2,3,4-trione
CID 118655552
4-isocyanatobutan-2-yl prop-2-enoate
CID 87301785
(3-isocyanato-2-methyl-1-prop-2-enoyloxypropyl) prop-2-enoate
CID 165178525
5-hydroxyhepta-1,6-dien-3-one
CID 157461743
deuteriooxy(isocyanato)methane
CID 162782214
3,6-dimethylhept-1-en-4-one
CID 10374543

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-1-isocyanatopent-4-en-2-one?
The IUPAC name of 3-hydroxy-1-isocyanatopent-4-en-2-one (CID 57023210) is 3-hydroxy-1-isocyanatopent-4-en-2-one.
What is the SMILES notation for 3-hydroxy-1-isocyanatopent-4-en-2-one?
The canonical SMILES for 3-hydroxy-1-isocyanatopent-4-en-2-one is C=CC(O)C(=O)CN=C=O.
What is the InChIKey of 3-hydroxy-1-isocyanatopent-4-en-2-one?
The InChIKey is XWLNMWDCXALVHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO3/c1-2-5(9)6(10)3-7-4-8/h2,5,9H,1,3H2.
What are the key properties of 3-hydroxy-1-isocyanatopent-4-en-2-one?
3-hydroxy-1-isocyanatopent-4-en-2-one has a molecular weight of 141.13 g/mol, XLogP of -0.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1-isocyanatopent-4-en-2-one is sourced from PubChem (CID 57023210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).