N-butyl-4-isocyanobenzamide

C12H14N2O — CID 164787175

IUPACN-butyl-4-isocyanobenzamide
SMILES[C-]#[N+]c1ccc(C(=O)NCCCC)cc1
InChIInChI=1S/C12H14N2O/c1-3-4-9-14-12(15)10-5-7-11(13-2)8-6-10/h5-8H,3-4,9H2,1H3,(H,14,15)
InChIKeyILEDSKGYBHKUNU-UHFFFAOYSA-N
MW202.26 g/mol
LogP2.77
Rot. Bonds4

About N-butyl-4-isocyanobenzamide

N-butyl-4-isocyanobenzamide (PubChem CID 164787175) has the molecular formula C12H14N2O and a molecular weight of 202.26 g/mol. Its IUPAC name is N-butyl-4-isocyanobenzamide.

Molecular Properties

Compound NameN-butyl-4-isocyanobenzamide
PubChem CID164787175
Molecular FormulaC12H14N2O
Molecular Weight202.26 g/mol
Exact Mass202.11
IUPAC NameN-butyl-4-isocyanobenzamide
SMILES[C-]#[N+]c1ccc(C(=O)NCCCC)cc1
InChIInChI=1S/C12H14N2O/c1-3-4-9-14-12(15)10-5-7-11(13-2)8-6-10/h5-8H,3-4,9H2,1H3,(H,14,15)
InChIKeyILEDSKGYBHKUNU-UHFFFAOYSA-N
XLogP2.77
TPSA33.46 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.26
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

tert-butyl N-[3-[(4-isocyanobenzoyl)amino]propyl]carbamate
CID 140808849
N-butyl-4-propoxybenzamide
CID 17142951
N-butyl-4-formylbenzamide
CID 118474745
N-butyl-4-phenylbenzamide
CID 3637649
N-decyl-4-sulfanylbenzamide
CID 107032455
N-pentyl-4-propylbenzamide
CID 70894308
N-butylpyridine-4-carboxamide
CID 5030535
N-hexyl-4-propylbenzamide
CID 70894310
N-decyl-4-hydroxybenzamide
CID 15277871
4-bromo-N-pentylbenzamide
CID 4167913
CID 131885807
CID 131885807
4-bromo-N-[2-(butylcarbamoylamino)ethyl]benzamide
CID 47322695

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-isocyanobenzamide?
The IUPAC name of N-butyl-4-isocyanobenzamide (CID 164787175) is N-butyl-4-isocyanobenzamide.
What is the SMILES notation for N-butyl-4-isocyanobenzamide?
The canonical SMILES for N-butyl-4-isocyanobenzamide is [C-]#[N+]c1ccc(C(=O)NCCCC)cc1.
What is the InChIKey of N-butyl-4-isocyanobenzamide?
The InChIKey is ILEDSKGYBHKUNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O/c1-3-4-9-14-12(15)10-5-7-11(13-2)8-6-10/h5-8H,3-4,9H2,1H3,(H,14,15).
What are the key properties of N-butyl-4-isocyanobenzamide?
N-butyl-4-isocyanobenzamide has a molecular weight of 202.26 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-isocyanobenzamide is sourced from PubChem (CID 164787175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).