4-[N-(4-isocyanophenyl)-C-methylcarbonimidoyl]benzonitrile

C16H11N3 — CID 123413670

IUPAC4-[N-(4-isocyanophenyl)-C-methylcarbonimidoyl]benzonitrile
SMILES[C-]#[N+]c1ccc(/N=C(\C)c2ccc(C#N)cc2)cc1
InChIInChI=1S/C16H11N3/c1-12(14-5-3-13(11-17)4-6-14)19-16-9-7-15(18-2)8-10-16/h3-10H,1H3/b19-12+
InChIKeyRTRHBXSURKDPQO-XDHOZWIPSA-N
MW245.28 g/mol
LogP4.25
Rot. Bonds2

About 4-[N-(4-isocyanophenyl)-C-methylcarbonimidoyl]benzonitrile

4-[N-(4-isocyanophenyl)-C-methylcarbonimidoyl]benzonitrile (PubChem CID 123413670) has the molecular formula C16H11N3 and a molecular weight of 245.28 g/mol. Its IUPAC name is 4-[N-(4-isocyanophenyl)-C-methylcarbonimidoyl]benzonitrile.

Molecular Properties

Compound Name4-[N-(4-isocyanophenyl)-C-methylcarbonimidoyl]benzonitrile
PubChem CID123413670
Molecular FormulaC16H11N3
Molecular Weight245.28 g/mol
Exact Mass245.10
IUPAC Name4-[N-(4-isocyanophenyl)-C-methylcarbonimidoyl]benzonitrile
SMILES[C-]#[N+]c1ccc(/N=C(\C)c2ccc(C#N)cc2)cc1
InChIInChI=1S/C16H11N3/c1-12(14-5-3-13(11-17)4-6-14)19-16-9-7-15(18-2)8-10-16/h3-10H,1H3/b19-12+
InChIKeyRTRHBXSURKDPQO-XDHOZWIPSA-N
XLogP4.25
TPSA40.51 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[1-(4-propylphenyl)ethylideneamino]benzonitrile
CID 71370540
4-(4-isocyanophenyl)benzonitrile
CID 22899905
CID 59711145
CID 59711145
4-[(4-cyanophenyl)-(4-isocyanophenyl)methyl]benzonitrile
CID 59853175
N-[1-(4-isocyanophenyl)ethylidene]methanesulfinamide
CID 164955691
4-[4-(4-cyano-N-[4-(4-isocyanophenyl)phenyl]anilino)phenyl]benzonitrile
CID 169061616
bis(4-cyanophenyl)-(4-isocyanophenyl)-phenylazanium
CID 140889023
N'-(4-cyanophenyl)-4-methylbenzenecarboximidamide
CID 12966223
4-[4-(4-isocyanophenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile
CID 140889097
methyl N-[(E)-1-(4-cyanophenyl)ethylideneamino]carbamate
CID 18526403
4-[2-[7-[2-(4-isocyanophenyl)ethenyl]phenanthren-2-yl]ethenyl]benzonitrile
CID 76638522
4-[[4-[1-[(4-isocyanophenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzonitrile
CID 140870591

Frequently Asked Questions

What is the IUPAC name of 4-[N-(4-isocyanophenyl)-C-methylcarbonimidoyl]benzonitrile?
The IUPAC name of 4-[N-(4-isocyanophenyl)-C-methylcarbonimidoyl]benzonitrile (CID 123413670) is 4-[N-(4-isocyanophenyl)-C-methylcarbonimidoyl]benzonitrile.
What is the SMILES notation for 4-[N-(4-isocyanophenyl)-C-methylcarbonimidoyl]benzonitrile?
The canonical SMILES for 4-[N-(4-isocyanophenyl)-C-methylcarbonimidoyl]benzonitrile is [C-]#[N+]c1ccc(/N=C(\C)c2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[N-(4-isocyanophenyl)-C-methylcarbonimidoyl]benzonitrile?
The InChIKey is RTRHBXSURKDPQO-XDHOZWIPSA-N. The full InChI is InChI=1S/C16H11N3/c1-12(14-5-3-13(11-17)4-6-14)19-16-9-7-15(18-2)8-10-16/h3-10H,1H3/b19-12+.
What are the key properties of 4-[N-(4-isocyanophenyl)-C-methylcarbonimidoyl]benzonitrile?
4-[N-(4-isocyanophenyl)-C-methylcarbonimidoyl]benzonitrile has a molecular weight of 245.28 g/mol, XLogP of 4.25, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-(4-isocyanophenyl)-C-methylcarbonimidoyl]benzonitrile is sourced from PubChem (CID 123413670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).