(2-amino-4-prop-2-enoylphenyl) cyanate

C10H8N2O2 — CID 154304969

IUPAC(2-amino-4-prop-2-enoylphenyl) cyanate
SMILESC=CC(=O)c1ccc(OC#N)c(N)c1
InChIInChI=1S/C10H8N2O2/c1-2-9(13)7-3-4-10(14-6-11)8(12)5-7/h2-5H,1,12H2
InChIKeyPKDRWVWINJRBEI-UHFFFAOYSA-N
MW188.19 g/mol
LogP1.50
Rot. Bonds3

About (2-amino-4-prop-2-enoylphenyl) cyanate

(2-amino-4-prop-2-enoylphenyl) cyanate (PubChem CID 154304969) has the molecular formula C10H8N2O2 and a molecular weight of 188.19 g/mol. Its IUPAC name is (2-amino-4-prop-2-enoylphenyl) cyanate.

Molecular Properties

Compound Name(2-amino-4-prop-2-enoylphenyl) cyanate
PubChem CID154304969
Molecular FormulaC10H8N2O2
Molecular Weight188.19 g/mol
Exact Mass188.06
IUPAC Name(2-amino-4-prop-2-enoylphenyl) cyanate
SMILESC=CC(=O)c1ccc(OC#N)c(N)c1
InChIInChI=1S/C10H8N2O2/c1-2-9(13)7-3-4-10(14-6-11)8(12)5-7/h2-5H,1,12H2
InChIKeyPKDRWVWINJRBEI-UHFFFAOYSA-N
XLogP1.50
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.19
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-methoxy-3-methylphenyl)prop-2-en-1-one
CID 12610098
1-(3,4-diethoxyphenyl)prop-2-en-1-one
CID 114982504
1-(3-amino-5-hydroxy-4-prop-2-enoylphenyl)prop-2-en-1-one
CID 23167214
1-(3-amino-4-prop-2-enoxyphenyl)propan-1-one
CID 82064223
3-amino-4-formyloxybenzoic acid
CID 58574302
1-(7-prop-2-enoylthianthren-2-yl)prop-2-en-1-one
CID 146602249
ethyl 3-amino-4-prop-2-enoxybenzoate
CID 82057340
(2-chloro-4-prop-2-enoylphenyl) benzoate
CID 58732628
3-amino-4-(3-cyanopropoxy)benzoic acid
CID 43379771
3-amino-N-[(3E)-hexa-1,3,5-trien-3-yl]-4-methoxybenzamide
CID 143870185
3-amino-N-(1-ethenylsulfonylethyl)-4-methoxybenzamide
CID 19996610
ethyl 4-prop-2-enoylbenzoate
CID 14093547

Frequently Asked Questions

What is the IUPAC name of (2-amino-4-prop-2-enoylphenyl) cyanate?
The IUPAC name of (2-amino-4-prop-2-enoylphenyl) cyanate (CID 154304969) is (2-amino-4-prop-2-enoylphenyl) cyanate.
What is the SMILES notation for (2-amino-4-prop-2-enoylphenyl) cyanate?
The canonical SMILES for (2-amino-4-prop-2-enoylphenyl) cyanate is C=CC(=O)c1ccc(OC#N)c(N)c1.
What is the InChIKey of (2-amino-4-prop-2-enoylphenyl) cyanate?
The InChIKey is PKDRWVWINJRBEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O2/c1-2-9(13)7-3-4-10(14-6-11)8(12)5-7/h2-5H,1,12H2.
What are the key properties of (2-amino-4-prop-2-enoylphenyl) cyanate?
(2-amino-4-prop-2-enoylphenyl) cyanate has a molecular weight of 188.19 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-4-prop-2-enoylphenyl) cyanate is sourced from PubChem (CID 154304969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).