2-isocyanato-3-oxopent-4-enal

C6H5NO3 — CID 87077100

IUPAC2-isocyanato-3-oxopent-4-enal
SMILESC=CC(=O)C(C=O)N=C=O
InChIInChI=1S/C6H5NO3/c1-2-6(10)5(3-8)7-4-9/h2-3,5H,1H2
InChIKeyPZNNQLQFWBKTRM-UHFFFAOYSA-N
MW139.11 g/mol
LogP-0.36
Rot. Bonds4

About 2-isocyanato-3-oxopent-4-enal

2-isocyanato-3-oxopent-4-enal (PubChem CID 87077100) has the molecular formula C6H5NO3 and a molecular weight of 139.11 g/mol. Its IUPAC name is 2-isocyanato-3-oxopent-4-enal.

Molecular Properties

Compound Name2-isocyanato-3-oxopent-4-enal
PubChem CID87077100
Molecular FormulaC6H5NO3
Molecular Weight139.11 g/mol
Exact Mass139.03
IUPAC Name2-isocyanato-3-oxopent-4-enal
SMILESC=CC(=O)C(C=O)N=C=O
InChIInChI=1S/C6H5NO3/c1-2-6(10)5(3-8)7-4-9/h2-3,5H,1H2
InChIKeyPZNNQLQFWBKTRM-UHFFFAOYSA-N
XLogP-0.36
TPSA63.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.11
LogP ≤ 5-0.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

formic acid;1-isocyanatoethyl prop-2-enoate
CID 175319807
2-methyl-3-oxopent-4-enal
CID 123435726
2-chloro-3-oxopent-4-enal
CID 173426703
4,5-dihydroxyocta-1,7-diene-3,6-dione
CID 88509439
1-isocyanatoethyl carbamate;prop-2-enoic acid
CID 87945469
(2-isocyanato-3-methylbutyl) prop-2-enoate
CID 150862263
prop-2-enyl (2R)-2-isocyanato-4-methylpentanoate
CID 134915997
6-hydroxy-4-(2-hydroxyethyl)hex-1-en-3-one
CID 87518118
2-oxobut-3-enoyl isocyanate
CID 54312002
3-isocyanatopentan-2-yl prop-2-enoate
CID 57103280
1-(9H-fluoren-1-yl)-1-isocyanatobut-3-en-2-one
CID 151590298
carbon dioxide;prop-2-enoic acid
CID 91485631

Frequently Asked Questions

What is the IUPAC name of 2-isocyanato-3-oxopent-4-enal?
The IUPAC name of 2-isocyanato-3-oxopent-4-enal (CID 87077100) is 2-isocyanato-3-oxopent-4-enal.
What is the SMILES notation for 2-isocyanato-3-oxopent-4-enal?
The canonical SMILES for 2-isocyanato-3-oxopent-4-enal is C=CC(=O)C(C=O)N=C=O.
What is the InChIKey of 2-isocyanato-3-oxopent-4-enal?
The InChIKey is PZNNQLQFWBKTRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO3/c1-2-6(10)5(3-8)7-4-9/h2-3,5H,1H2.
What are the key properties of 2-isocyanato-3-oxopent-4-enal?
2-isocyanato-3-oxopent-4-enal has a molecular weight of 139.11 g/mol, XLogP of -0.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanato-3-oxopent-4-enal is sourced from PubChem (CID 87077100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).