N-(4-tert-butyl-2-methylphenyl)-1-cyanoformamide

C13H16N2O — CID 115171897

IUPACN-(4-tert-butyl-2-methylphenyl)-1-cyanoformamide
SMILESCc1cc(C(C)(C)C)ccc1NC(=O)C#N
InChIInChI=1S/C13H16N2O/c1-9-7-10(13(2,3)4)5-6-11(9)15-12(16)8-14/h5-7H,1-4H3,(H,15,16)
InChIKeyCQBGEHSMHBXDNF-UHFFFAOYSA-N
MW216.28 g/mol
LogP2.75
Rot. Bonds1

About N-(4-tert-butyl-2-methylphenyl)-1-cyanoformamide

N-(4-tert-butyl-2-methylphenyl)-1-cyanoformamide (PubChem CID 115171897) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is N-(4-tert-butyl-2-methylphenyl)-1-cyanoformamide.

Molecular Properties

Compound NameN-(4-tert-butyl-2-methylphenyl)-1-cyanoformamide
PubChem CID115171897
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC NameN-(4-tert-butyl-2-methylphenyl)-1-cyanoformamide
SMILESCc1cc(C(C)(C)C)ccc1NC(=O)C#N
InChIInChI=1S/C13H16N2O/c1-9-7-10(13(2,3)4)5-6-11(9)15-12(16)8-14/h5-7H,1-4H3,(H,15,16)
InChIKeyCQBGEHSMHBXDNF-UHFFFAOYSA-N
XLogP2.75
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(5-tert-butyl-2-methoxyphenyl)-1-cyanoformamide
CID 115171825
2-amino-N-(4-tert-butyl-2-methylphenyl)acetamide
CID 82494146
N-[2-(4-tert-butyl-2-methylphenyl)ethyl]-1-cyanoformamide
CID 115172539
N-(5-bromo-2-methylphenyl)-1-cyanoformamide
CID 115171914
1-cyano-N-(3,4-dimethylphenyl)formamide
CID 4056837
1-acetyl-N-(4-tert-butyl-2-methylphenyl)piperidine-4-carboxamide
CID 110793182
1-cyano-N-[2-(4-fluoro-3-methylphenyl)-2-methylpropyl]formamide
CID 115172758
4-tert-butyl-N-(4-methoxy-2-methylphenyl)benzamide
CID 847793
4-tert-butyl-N-(cyanomethyl)-2-methylbenzamide
CID 82474476
2-[(4-tert-butyl-2-methylanilino)methyl]-3-methylbutanenitrile
CID 115254278
N-[4-(carbonochloridoylamino)-2-methylphenyl]carbamoyl chloride
CID 102267377
N-[3-methyl-4-(1,2,2-tricyanoethenylamino)phenyl]propanamide
CID 168607107

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butyl-2-methylphenyl)-1-cyanoformamide?
The IUPAC name of N-(4-tert-butyl-2-methylphenyl)-1-cyanoformamide (CID 115171897) is N-(4-tert-butyl-2-methylphenyl)-1-cyanoformamide.
What is the SMILES notation for N-(4-tert-butyl-2-methylphenyl)-1-cyanoformamide?
The canonical SMILES for N-(4-tert-butyl-2-methylphenyl)-1-cyanoformamide is Cc1cc(C(C)(C)C)ccc1NC(=O)C#N.
What is the InChIKey of N-(4-tert-butyl-2-methylphenyl)-1-cyanoformamide?
The InChIKey is CQBGEHSMHBXDNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O/c1-9-7-10(13(2,3)4)5-6-11(9)15-12(16)8-14/h5-7H,1-4H3,(H,15,16).
What are the key properties of N-(4-tert-butyl-2-methylphenyl)-1-cyanoformamide?
N-(4-tert-butyl-2-methylphenyl)-1-cyanoformamide has a molecular weight of 216.28 g/mol, XLogP of 2.75, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butyl-2-methylphenyl)-1-cyanoformamide is sourced from PubChem (CID 115171897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).