1-isocyano-4-methylbenzene;9-isocyanononanenitrile;5-isocyanopentanenitrile

C24H31N5 — CID 160656807

IUPAC1-isocyano-4-methylbenzene;9-isocyanononanenitrile;5-isocyanopentanenitrile
SMILES[C-]#[N+]CCCCC#N.[C-]#[N+]CCCCCCCCC#N.[C-]#[N+]c1ccc(C)cc1
InChIInChI=1S/C10H16N2.C8H7N.C6H8N2/c1-12-10-8-6-4-2-3-5-7-9-11;1-7-3-5-8(9-2)6-4-7;1-8-6-4-2-3-5-7/h2-8,10H2;3-6H,1H3;2-4,6H2
InChIKeyRLDSWDYARYJHKR-UHFFFAOYSA-N
MW389.55 g/mol
LogP7.31
Rot. Bonds10

About 1-isocyano-4-methylbenzene;9-isocyanononanenitrile;5-isocyanopentanenitrile

1-isocyano-4-methylbenzene;9-isocyanononanenitrile;5-isocyanopentanenitrile (PubChem CID 160656807) has the molecular formula C24H31N5 and a molecular weight of 389.55 g/mol. Its IUPAC name is 1-isocyano-4-methylbenzene;9-isocyanononanenitrile;5-isocyanopentanenitrile.

Molecular Properties

Compound Name1-isocyano-4-methylbenzene;9-isocyanononanenitrile;5-isocyanopentanenitrile
PubChem CID160656807
Molecular FormulaC24H31N5
Molecular Weight389.55 g/mol
Exact Mass389.26
IUPAC Name1-isocyano-4-methylbenzene;9-isocyanononanenitrile;5-isocyanopentanenitrile
SMILES[C-]#[N+]CCCCC#N.[C-]#[N+]CCCCCCCCC#N.[C-]#[N+]c1ccc(C)cc1
InChIInChI=1S/C10H16N2.C8H7N.C6H8N2/c1-12-10-8-6-4-2-3-5-7-9-11;1-7-3-5-8(9-2)6-4-7;1-8-6-4-2-3-5-7/h2-8,10H2;3-6H,1H3;2-4,6H2
InChIKeyRLDSWDYARYJHKR-UHFFFAOYSA-N
XLogP7.31
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.55
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,3-Dimethyl-1-(4-methylphenyl)-1-triazene
CID 81618
3-(4-(Dimethylamino)phenyl)-2-phenylacrylonitrile
CID 5377203
4-Aminophenylacetonitrile
CID 77000
4-Decylaniline
CID 92309
2-(4-(Dimethylamino)benzylidene)malononitrile
CID 137736
4-(Dimethylamino)benzonitrile
CID 70967
4-(Diethylamino)benzonitrile
CID 76134
4-Dodecylaniline
CID 7701
(o-Tolylazo)malononitrile
CID 21605
2-(4-Aminophenyl)ethylamine
CID 72895
trans-4-(Diethylamino)cinnamonitrile
CID 6118722
1-(4-Cyanophenyl)guanidine
CID 17747914

Frequently Asked Questions

What is the IUPAC name of 1-isocyano-4-methylbenzene;9-isocyanononanenitrile;5-isocyanopentanenitrile?
The IUPAC name of 1-isocyano-4-methylbenzene;9-isocyanononanenitrile;5-isocyanopentanenitrile (CID 160656807) is 1-isocyano-4-methylbenzene;9-isocyanononanenitrile;5-isocyanopentanenitrile.
What is the SMILES notation for 1-isocyano-4-methylbenzene;9-isocyanononanenitrile;5-isocyanopentanenitrile?
The canonical SMILES for 1-isocyano-4-methylbenzene;9-isocyanononanenitrile;5-isocyanopentanenitrile is [C-]#[N+]CCCCC#N.[C-]#[N+]CCCCCCCCC#N.[C-]#[N+]c1ccc(C)cc1.
What is the InChIKey of 1-isocyano-4-methylbenzene;9-isocyanononanenitrile;5-isocyanopentanenitrile?
The InChIKey is RLDSWDYARYJHKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2.C8H7N.C6H8N2/c1-12-10-8-6-4-2-3-5-7-9-11;1-7-3-5-8(9-2)6-4-7;1-8-6-4-2-3-5-7/h2-8,10H2;3-6H,1H3;2-4,6H2.
What are the key properties of 1-isocyano-4-methylbenzene;9-isocyanononanenitrile;5-isocyanopentanenitrile?
1-isocyano-4-methylbenzene;9-isocyanononanenitrile;5-isocyanopentanenitrile has a molecular weight of 389.55 g/mol, XLogP of 7.31, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyano-4-methylbenzene;9-isocyanononanenitrile;5-isocyanopentanenitrile is sourced from PubChem (CID 160656807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).