1,4-bis(1-isocyanatopropan-2-yl)benzene

C14H16N2O2 — CID 22162040

IUPAC1,4-bis(1-isocyanatopropan-2-yl)benzene
SMILESCC(CN=C=O)c1ccc(C(C)CN=C=O)cc1
InChIInChI=1S/C14H16N2O2/c1-11(7-15-9-17)13-3-5-14(6-4-13)12(2)8-16-10-18/h3-6,11-12H,7-8H2,1-2H3
InChIKeyFMHLOGDRZOXCGI-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.57
Rot. Bonds6

About 1,4-bis(1-isocyanatopropan-2-yl)benzene

1,4-bis(1-isocyanatopropan-2-yl)benzene (PubChem CID 22162040) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is 1,4-bis(1-isocyanatopropan-2-yl)benzene.

Molecular Properties

Compound Name1,4-bis(1-isocyanatopropan-2-yl)benzene
PubChem CID22162040
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name1,4-bis(1-isocyanatopropan-2-yl)benzene
SMILESCC(CN=C=O)c1ccc(C(C)CN=C=O)cc1
InChIInChI=1S/C14H16N2O2/c1-11(7-15-9-17)13-3-5-14(6-4-13)12(2)8-16-10-18/h3-6,11-12H,7-8H2,1-2H3
InChIKeyFMHLOGDRZOXCGI-UHFFFAOYSA-N
XLogP2.57
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.57
H-Bond Donors ≤ 50
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-(1-isocyanatopropan-2-yl)-2-methylbenzene
CID 83529669
1-fluoro-4-(1-isocyanatoethyl)benzene;1-isocyanato-2-methylpropane
CID 174969659
1-butan-2-yl-4-isocyanatobenzene
CID 4167303
1-isocyanato-4-(1-isocyanatopentan-2-yl)benzene
CID 57300990
1,2-diisocyanatoethylbenzene;hydron
CID 174912050
1-but-2-en-2-yl-4-(1-isocyanatobutan-2-yl)benzene
CID 173345677
2-bromo-1-isocyanato-3-methylbutane
CID 57238037
2-fluoro-1-isocyanato-3-methylbutane
CID 84762307
1-[(2S)-1-azidopropan-2-yl]-4-nitrosobenzene
CID 173493897
1-isocyanato-2-methoxy-3-methylbutane
CID 105428461
2-fluoro-1-isocyanato-4-methylpentane
CID 84762891
(2S,3S,4R)-1,6-diisocyanato-2,3,4-trimethylhexane
CID 98048489

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(1-isocyanatopropan-2-yl)benzene?
The IUPAC name of 1,4-bis(1-isocyanatopropan-2-yl)benzene (CID 22162040) is 1,4-bis(1-isocyanatopropan-2-yl)benzene.
What is the SMILES notation for 1,4-bis(1-isocyanatopropan-2-yl)benzene?
The canonical SMILES for 1,4-bis(1-isocyanatopropan-2-yl)benzene is CC(CN=C=O)c1ccc(C(C)CN=C=O)cc1.
What is the InChIKey of 1,4-bis(1-isocyanatopropan-2-yl)benzene?
The InChIKey is FMHLOGDRZOXCGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-11(7-15-9-17)13-3-5-14(6-4-13)12(2)8-16-10-18/h3-6,11-12H,7-8H2,1-2H3.
What are the key properties of 1,4-bis(1-isocyanatopropan-2-yl)benzene?
1,4-bis(1-isocyanatopropan-2-yl)benzene has a molecular weight of 244.29 g/mol, XLogP of 2.57, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(1-isocyanatopropan-2-yl)benzene is sourced from PubChem (CID 22162040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).