1-(2-isocyanatopropyl)-3-methylbenzene

C11H13NO — CID 55268811

IUPAC1-(2-isocyanatopropyl)-3-methylbenzene
SMILESCc1cccc(CC(C)N=C=O)c1
InChIInChI=1S/C11H13NO/c1-9-4-3-5-11(6-9)7-10(2)12-8-13/h3-6,10H,7H2,1-2H3
InChIKeyCHRHZTMXMONWRD-UHFFFAOYSA-N
MW175.23 g/mol
LogP2.26
Rot. Bonds3

About 1-(2-isocyanatopropyl)-3-methylbenzene

1-(2-isocyanatopropyl)-3-methylbenzene (PubChem CID 55268811) has the molecular formula C11H13NO and a molecular weight of 175.23 g/mol. Its IUPAC name is 1-(2-isocyanatopropyl)-3-methylbenzene.

Molecular Properties

Compound Name1-(2-isocyanatopropyl)-3-methylbenzene
PubChem CID55268811
Molecular FormulaC11H13NO
Molecular Weight175.23 g/mol
Exact Mass175.10
IUPAC Name1-(2-isocyanatopropyl)-3-methylbenzene
SMILESCc1cccc(CC(C)N=C=O)c1
InChIInChI=1S/C11H13NO/c1-9-4-3-5-11(6-9)7-10(2)12-8-13/h3-6,10H,7H2,1-2H3
InChIKeyCHRHZTMXMONWRD-UHFFFAOYSA-N
XLogP2.26
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 52.26
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'}

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Related Compounds

3-methyl-2-[(3-methylphenyl)methyl]butanal
CID 83829594
formamide;1-methyl-3-(2-methylpropyl)benzene
CID 170631476
3-methyl-4-(3-methylphenyl)butan-2-ol
CID 22157927
(2R)-2-methyl-3-(3-methylphenyl)propan-1-amine
CID 42325732
formaldehyde;N-methyl-N-[(3-methylphenyl)methyl]propan-2-amine
CID 143158010
4-methyl-1-(3-methylphenyl)pentan-2-amine
CID 59323309
dimethyl-[(2R)-1-(3-methylphenyl)propan-2-yl]-prop-2-ynylazanium
CID 58790520
2-[(3-methylphenyl)methyl]propane-1,3-diol
CID 79001620
1-ethyl-3-methylbenzene;isocyanic acid
CID 88779668
1-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-3-methylbenzene
CID 66040904
2-(dimethylamino)-3-(3-methylphenyl)propanoic acid
CID 59981449
(3R)-3-methyl-4-(3-methylphenyl)butanoate
CID 6954497

Frequently Asked Questions

What is the IUPAC name of 1-(2-isocyanatopropyl)-3-methylbenzene?
The IUPAC name of 1-(2-isocyanatopropyl)-3-methylbenzene (CID 55268811) is 1-(2-isocyanatopropyl)-3-methylbenzene.
What is the SMILES notation for 1-(2-isocyanatopropyl)-3-methylbenzene?
The canonical SMILES for 1-(2-isocyanatopropyl)-3-methylbenzene is Cc1cccc(CC(C)N=C=O)c1.
What is the InChIKey of 1-(2-isocyanatopropyl)-3-methylbenzene?
The InChIKey is CHRHZTMXMONWRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO/c1-9-4-3-5-11(6-9)7-10(2)12-8-13/h3-6,10H,7H2,1-2H3.
What are the key properties of 1-(2-isocyanatopropyl)-3-methylbenzene?
1-(2-isocyanatopropyl)-3-methylbenzene has a molecular weight of 175.23 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-isocyanatopropyl)-3-methylbenzene is sourced from PubChem (CID 55268811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).