[3-isocyanato-1-(4-methylphenyl)prop-2-enyl] carbamate

C12H12N2O3 — CID 175056594

IUPAC[3-isocyanato-1-(4-methylphenyl)prop-2-enyl] carbamate
SMILESCc1ccc(C(C=CN=C=O)OC(N)=O)cc1
InChIInChI=1S/C12H12N2O3/c1-9-2-4-10(5-3-9)11(17-12(13)16)6-7-14-8-15/h2-7,11H,1H3,(H2,13,16)
InChIKeyBRYGLEMQZOZVKZ-UHFFFAOYSA-N
MW232.24 g/mol
LogP1.98
Rot. Bonds4

About [3-isocyanato-1-(4-methylphenyl)prop-2-enyl] carbamate

[3-isocyanato-1-(4-methylphenyl)prop-2-enyl] carbamate (PubChem CID 175056594) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is [3-isocyanato-1-(4-methylphenyl)prop-2-enyl] carbamate.

Molecular Properties

Compound Name[3-isocyanato-1-(4-methylphenyl)prop-2-enyl] carbamate
PubChem CID175056594
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Name[3-isocyanato-1-(4-methylphenyl)prop-2-enyl] carbamate
SMILESCc1ccc(C(C=CN=C=O)OC(N)=O)cc1
InChIInChI=1S/C12H12N2O3/c1-9-2-4-10(5-3-9)11(17-12(13)16)6-7-14-8-15/h2-7,11H,1H3,(H2,13,16)
InChIKeyBRYGLEMQZOZVKZ-UHFFFAOYSA-N
XLogP1.98
TPSA81.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.98
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'}

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Related Compounds

[1-(4-methylphenyl)-3-phenylprop-2-ynyl] carbamate
CID 175039383
1-(4-methylphenyl)buta-2,3-dienyl acetate
CID 102219271
2,3-dihydroxy-3-(4-methylphenyl)propanamide
CID 171867589
[acetyloxy-(4-methylphenyl)methyl] acetate
CID 577125
carbamoyl chloride;1-isocyanato-4-methylbenzene
CID 87513013
2-(4-methylphenyl)pentanamide
CID 91135302
(E)-4-amino-4-(4-methylphenyl)but-2-enoic acid
CID 116940805
[(2S)-1,1-bis(4-methylphenyl)propan-2-yl] (2S)-2-aminopropanoate
CID 121463848
1-(4-methylphenyl)ethyl 2-methyl-3-oxobutanoate
CID 67302946
(1-amino-1-oxopropan-2-yl) 3-methyl-2-[(4-methylbenzoyl)amino]butanoate
CID 3956797
2-aminooxy-2-(4-methylphenyl)acetic acid
CID 105439251
2-(4-methylphenyl)propanoyl chloride
CID 14946079

Frequently Asked Questions

What is the IUPAC name of [3-isocyanato-1-(4-methylphenyl)prop-2-enyl] carbamate?
The IUPAC name of [3-isocyanato-1-(4-methylphenyl)prop-2-enyl] carbamate (CID 175056594) is [3-isocyanato-1-(4-methylphenyl)prop-2-enyl] carbamate.
What is the SMILES notation for [3-isocyanato-1-(4-methylphenyl)prop-2-enyl] carbamate?
The canonical SMILES for [3-isocyanato-1-(4-methylphenyl)prop-2-enyl] carbamate is Cc1ccc(C(C=CN=C=O)OC(N)=O)cc1.
What is the InChIKey of [3-isocyanato-1-(4-methylphenyl)prop-2-enyl] carbamate?
The InChIKey is BRYGLEMQZOZVKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3/c1-9-2-4-10(5-3-9)11(17-12(13)16)6-7-14-8-15/h2-7,11H,1H3,(H2,13,16).
What are the key properties of [3-isocyanato-1-(4-methylphenyl)prop-2-enyl] carbamate?
[3-isocyanato-1-(4-methylphenyl)prop-2-enyl] carbamate has a molecular weight of 232.24 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-isocyanato-1-(4-methylphenyl)prop-2-enyl] carbamate is sourced from PubChem (CID 175056594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).