4-(1-isocyanatocyclopropyl)-7-methyl-2,3-dihydro-1H-indene

C14H15NO — CID 117304389

IUPAC4-(1-isocyanatocyclopropyl)-7-methyl-2,3-dihydro-1H-indene
SMILESCc1ccc(C2(N=C=O)CC2)c2c1CCC2
InChIInChI=1S/C14H15NO/c1-10-5-6-13(12-4-2-3-11(10)12)14(7-8-14)15-9-16/h5-6H,2-4,7-8H2,1H3
InChIKeyREQRJFNRSQKZMT-UHFFFAOYSA-N
MW213.28 g/mol
LogP2.81
Rot. Bonds2

About 4-(1-isocyanatocyclopropyl)-7-methyl-2,3-dihydro-1H-indene

4-(1-isocyanatocyclopropyl)-7-methyl-2,3-dihydro-1H-indene (PubChem CID 117304389) has the molecular formula C14H15NO and a molecular weight of 213.28 g/mol. Its IUPAC name is 4-(1-isocyanatocyclopropyl)-7-methyl-2,3-dihydro-1H-indene.

Molecular Properties

Compound Name4-(1-isocyanatocyclopropyl)-7-methyl-2,3-dihydro-1H-indene
PubChem CID117304389
Molecular FormulaC14H15NO
Molecular Weight213.28 g/mol
Exact Mass213.12
IUPAC Name4-(1-isocyanatocyclopropyl)-7-methyl-2,3-dihydro-1H-indene
SMILESCc1ccc(C2(N=C=O)CC2)c2c1CCC2
InChIInChI=1S/C14H15NO/c1-10-5-6-13(12-4-2-3-11(10)12)14(7-8-14)15-9-16/h5-6H,2-4,7-8H2,1H3
InChIKeyREQRJFNRSQKZMT-UHFFFAOYSA-N
XLogP2.81
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 52.81
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-(1-isocyanatocyclobutyl)-6-methylbenzene-1,2-diol
CID 117311983
2-chloro-6-(1-isocyanatocyclopropyl)-3-methylphenol
CID 117321023
6-(1-isocyanatocyclopropyl)-5-methoxy-1,2,3,4-tetrahydronaphthalene
CID 117360104
1-(1-isocyanatocyclopentyl)-2,3-dimethoxy-4-methylbenzene
CID 117407453
2-bromo-3-(1-isocyanatocyclobutyl)-6-methylphenol
CID 117453030
1-(1-isocyanatocyclopropyl)-4-methyl-5,6,7,8-tetrahydronaphthalen-2-ol
CID 117360112
2-[(dimethylamino)methyl]-6-(1-isocyanatocyclopropyl)-3-methylphenol
CID 117368300
3-bromo-1-(1-isocyanatocyclopentyl)-2-methoxy-4-methylbenzene
CID 117494887
6-(1-isocyanatocyclopentyl)-5-methoxy-1,2,3,4-tetrahydronaphthalene
CID 117431375
2-ethoxy-1-(1-isocyanatocyclobutyl)-3,4-dimethylbenzene
CID 117365399
1-(1-isocyanatocyclopentyl)-4-methoxy-2-methylbenzene
CID 117334453
2-(1-isocyanatocyclopropyl)-5-methylbenzaldehyde
CID 117290047

Frequently Asked Questions

What is the IUPAC name of 4-(1-isocyanatocyclopropyl)-7-methyl-2,3-dihydro-1H-indene?
The IUPAC name of 4-(1-isocyanatocyclopropyl)-7-methyl-2,3-dihydro-1H-indene (CID 117304389) is 4-(1-isocyanatocyclopropyl)-7-methyl-2,3-dihydro-1H-indene.
What is the SMILES notation for 4-(1-isocyanatocyclopropyl)-7-methyl-2,3-dihydro-1H-indene?
The canonical SMILES for 4-(1-isocyanatocyclopropyl)-7-methyl-2,3-dihydro-1H-indene is Cc1ccc(C2(N=C=O)CC2)c2c1CCC2.
What is the InChIKey of 4-(1-isocyanatocyclopropyl)-7-methyl-2,3-dihydro-1H-indene?
The InChIKey is REQRJFNRSQKZMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO/c1-10-5-6-13(12-4-2-3-11(10)12)14(7-8-14)15-9-16/h5-6H,2-4,7-8H2,1H3.
What are the key properties of 4-(1-isocyanatocyclopropyl)-7-methyl-2,3-dihydro-1H-indene?
4-(1-isocyanatocyclopropyl)-7-methyl-2,3-dihydro-1H-indene has a molecular weight of 213.28 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-isocyanatocyclopropyl)-7-methyl-2,3-dihydro-1H-indene is sourced from PubChem (CID 117304389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).