1-isocyano-3-(3-propan-2-ylphenyl)benzene

C16H15N — CID 59386599

IUPAC1-isocyano-3-(3-propan-2-ylphenyl)benzene
SMILES[C-]#[N+]c1cccc(-c2cccc(C(C)C)c2)c1
InChIInChI=1S/C16H15N/c1-12(2)13-6-4-7-14(10-13)15-8-5-9-16(11-15)17-3/h4-12H,1-2H3
InChIKeyHVDPVOYOPUYJBB-UHFFFAOYSA-N
MW221.30 g/mol
LogP5.03
Rot. Bonds2

About 1-isocyano-3-(3-propan-2-ylphenyl)benzene

1-isocyano-3-(3-propan-2-ylphenyl)benzene (PubChem CID 59386599) has the molecular formula C16H15N and a molecular weight of 221.30 g/mol. Its IUPAC name is 1-isocyano-3-(3-propan-2-ylphenyl)benzene.

Molecular Properties

Compound Name1-isocyano-3-(3-propan-2-ylphenyl)benzene
PubChem CID59386599
Molecular FormulaC16H15N
Molecular Weight221.30 g/mol
Exact Mass221.12
IUPAC Name1-isocyano-3-(3-propan-2-ylphenyl)benzene
SMILES[C-]#[N+]c1cccc(-c2cccc(C(C)C)c2)c1
InChIInChI=1S/C16H15N/c1-12(2)13-6-4-7-14(10-13)15-8-5-9-16(11-15)17-3/h4-12H,1-2H3
InChIKeyHVDPVOYOPUYJBB-UHFFFAOYSA-N
XLogP5.03
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500221.30
LogP ≤ 55.03
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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Frequently Asked Questions

What is the IUPAC name of 1-isocyano-3-(3-propan-2-ylphenyl)benzene?
The IUPAC name of 1-isocyano-3-(3-propan-2-ylphenyl)benzene (CID 59386599) is 1-isocyano-3-(3-propan-2-ylphenyl)benzene.
What is the SMILES notation for 1-isocyano-3-(3-propan-2-ylphenyl)benzene?
The canonical SMILES for 1-isocyano-3-(3-propan-2-ylphenyl)benzene is [C-]#[N+]c1cccc(-c2cccc(C(C)C)c2)c1.
What is the InChIKey of 1-isocyano-3-(3-propan-2-ylphenyl)benzene?
The InChIKey is HVDPVOYOPUYJBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N/c1-12(2)13-6-4-7-14(10-13)15-8-5-9-16(11-15)17-3/h4-12H,1-2H3.
What are the key properties of 1-isocyano-3-(3-propan-2-ylphenyl)benzene?
1-isocyano-3-(3-propan-2-ylphenyl)benzene has a molecular weight of 221.30 g/mol, XLogP of 5.03, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyano-3-(3-propan-2-ylphenyl)benzene is sourced from PubChem (CID 59386599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).