1-isocyanopentylbenzene

C12H15N — CID 172755000

IUPAC1-isocyanopentylbenzene
SMILES[C-]#[N+]C(CCCC)c1ccccc1
InChIInChI=1S/C12H15N/c1-3-4-10-12(13-2)11-8-6-5-7-9-11/h5-9,12H,3-4,10H2,1H3
InChIKeyKWZQQDKJOKOUNN-UHFFFAOYSA-N
MW173.26 g/mol
LogP3.84
Rot. Bonds4

About 1-isocyanopentylbenzene

1-isocyanopentylbenzene (PubChem CID 172755000) has the molecular formula C12H15N and a molecular weight of 173.26 g/mol. Its IUPAC name is 1-isocyanopentylbenzene.

Molecular Properties

Compound Name1-isocyanopentylbenzene
PubChem CID172755000
Molecular FormulaC12H15N
Molecular Weight173.26 g/mol
Exact Mass173.12
IUPAC Name1-isocyanopentylbenzene
SMILES[C-]#[N+]C(CCCC)c1ccccc1
InChIInChI=1S/C12H15N/c1-3-4-10-12(13-2)11-8-6-5-7-9-11/h5-9,12H,3-4,10H2,1H3
InChIKeyKWZQQDKJOKOUNN-UHFFFAOYSA-N
XLogP3.84
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.26
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

1-phenyldodecane-1-diazonium
CID 118059885
10-phenyltetradecan-5-ylbenzene
CID 22891787
(1S)-1-phenylpentan-1-ol
CID 6992754
CID 173139841
CID 173139841
heptan-3-ylbenzene;methane
CID 159006232
[(E)-8-phenyldodec-6-en-5-yl]benzene
CID 14267465
1-(1-phenyloctadecoxy)octadecylbenzene
CID 175415236
(1-pentyl-3-phenylheptyl)benzene
CID 154153436
(1S)-N-methyl-1-phenylpentan-1-amine
CID 86314170
(2-methyl-1-propan-2-yloxyhexyl)benzene
CID 118530861
icosan-10-ylbenzene
CID 54351357
hentriacontan-13-ylbenzene
CID 91306613

Frequently Asked Questions

What is the IUPAC name of 1-isocyanopentylbenzene?
The IUPAC name of 1-isocyanopentylbenzene (CID 172755000) is 1-isocyanopentylbenzene.
What is the SMILES notation for 1-isocyanopentylbenzene?
The canonical SMILES for 1-isocyanopentylbenzene is [C-]#[N+]C(CCCC)c1ccccc1.
What is the InChIKey of 1-isocyanopentylbenzene?
The InChIKey is KWZQQDKJOKOUNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N/c1-3-4-10-12(13-2)11-8-6-5-7-9-11/h5-9,12H,3-4,10H2,1H3.
What are the key properties of 1-isocyanopentylbenzene?
1-isocyanopentylbenzene has a molecular weight of 173.26 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanopentylbenzene is sourced from PubChem (CID 172755000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).