1-(2-isocyanatopropan-2-yl)-3-(3-methylbuta-1,3-dienyl)benzene

C15H17NO — CID 140581530

IUPAC1-(2-isocyanatopropan-2-yl)-3-(3-methylbuta-1,3-dienyl)benzene
SMILESC=C(C)C=Cc1cccc(C(C)(C)N=C=O)c1
InChIInChI=1S/C15H17NO/c1-12(2)8-9-13-6-5-7-14(10-13)15(3,4)16-11-17/h5-10H,1H2,2-4H3
InChIKeyZTAQHXAGGWOQQJ-UHFFFAOYSA-N
MW227.31 g/mol
LogP3.85
Rot. Bonds4

About 1-(2-isocyanatopropan-2-yl)-3-(3-methylbuta-1,3-dienyl)benzene

1-(2-isocyanatopropan-2-yl)-3-(3-methylbuta-1,3-dienyl)benzene (PubChem CID 140581530) has the molecular formula C15H17NO and a molecular weight of 227.31 g/mol. Its IUPAC name is 1-(2-isocyanatopropan-2-yl)-3-(3-methylbuta-1,3-dienyl)benzene.

Molecular Properties

Compound Name1-(2-isocyanatopropan-2-yl)-3-(3-methylbuta-1,3-dienyl)benzene
PubChem CID140581530
Molecular FormulaC15H17NO
Molecular Weight227.31 g/mol
Exact Mass227.13
IUPAC Name1-(2-isocyanatopropan-2-yl)-3-(3-methylbuta-1,3-dienyl)benzene
SMILESC=C(C)C=Cc1cccc(C(C)(C)N=C=O)c1
InChIInChI=1S/C15H17NO/c1-12(2)8-9-13-6-5-7-14(10-13)15(3,4)16-11-17/h5-10H,1H2,2-4H3
InChIKeyZTAQHXAGGWOQQJ-UHFFFAOYSA-N
XLogP3.85
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1-(2-isocyanatopropan-2-yl)-3-[(Z)-prop-1-enyl]benzene
CID 87530897
1-(2-iodopropan-2-yl)-3-(2-isocyanatopropan-2-yl)benzene
CID 89151196
1-bromo-3-(2-isocyanatopropan-2-yl)benzene
CID 21329846
1-(2-isocyanatopropan-2-yl)-3-methyl-2-prop-1-en-2-ylbenzene
CID 141253273
(Z)-4-[3-(trifluoromethyl)phenyl]but-3-en-2-one
CID 23274083
3-(3-methylbuta-1,3-dienyl)-N-phenylaniline
CID 91209631
1,3-bis(2-chloropropan-2-yl)benzene;1,3-bis(prop-1-en-2-yl)benzene;carbamoyl chloride;2-[3-(2-isocyanatopropan-2-yl)phenyl]propan-2-yl cyanate
CID 158566818
4-[(1E)-3-methylbuta-1,3-dienyl]benzenethiol
CID 142934935
methyl (Z)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 5314584
(3Z,5Z,8E)-9-(3-tert-butylphenyl)-5-methyl-N-prop-1-en-2-ylnona-1,3,5,8-tetraen-2-amine
CID 144776581
1-tert-butyl-3-[(E)-2-(4-tert-butylphenyl)ethenyl]benzene
CID 164762812
(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl chloride
CID 5375564

Frequently Asked Questions

What is the IUPAC name of 1-(2-isocyanatopropan-2-yl)-3-(3-methylbuta-1,3-dienyl)benzene?
The IUPAC name of 1-(2-isocyanatopropan-2-yl)-3-(3-methylbuta-1,3-dienyl)benzene (CID 140581530) is 1-(2-isocyanatopropan-2-yl)-3-(3-methylbuta-1,3-dienyl)benzene.
What is the SMILES notation for 1-(2-isocyanatopropan-2-yl)-3-(3-methylbuta-1,3-dienyl)benzene?
The canonical SMILES for 1-(2-isocyanatopropan-2-yl)-3-(3-methylbuta-1,3-dienyl)benzene is C=C(C)C=Cc1cccc(C(C)(C)N=C=O)c1.
What is the InChIKey of 1-(2-isocyanatopropan-2-yl)-3-(3-methylbuta-1,3-dienyl)benzene?
The InChIKey is ZTAQHXAGGWOQQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO/c1-12(2)8-9-13-6-5-7-14(10-13)15(3,4)16-11-17/h5-10H,1H2,2-4H3.
What are the key properties of 1-(2-isocyanatopropan-2-yl)-3-(3-methylbuta-1,3-dienyl)benzene?
1-(2-isocyanatopropan-2-yl)-3-(3-methylbuta-1,3-dienyl)benzene has a molecular weight of 227.31 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-isocyanatopropan-2-yl)-3-(3-methylbuta-1,3-dienyl)benzene is sourced from PubChem (CID 140581530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).