butyl 4-[(2-isocyanoacetyl)amino]benzoate

C14H16N2O3 — CID 58722505

IUPACbutyl 4-[(2-isocyanoacetyl)amino]benzoate
SMILES[C-]#[N+]CC(=O)Nc1ccc(C(=O)OCCCC)cc1
InChIInChI=1S/C14H16N2O3/c1-3-4-9-19-14(18)11-5-7-12(8-6-11)16-13(17)10-15-2/h5-8H,3-4,9-10H2,1H3,(H,16,17)
InChIKeyVUHXZIAEXDNRJW-UHFFFAOYSA-N
MW260.29 g/mol
LogP2.50
Rot. Bonds6

About butyl 4-[(2-isocyanoacetyl)amino]benzoate

butyl 4-[(2-isocyanoacetyl)amino]benzoate (PubChem CID 58722505) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is butyl 4-[(2-isocyanoacetyl)amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[(2-isocyanoacetyl)amino]benzoate
PubChem CID58722505
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Namebutyl 4-[(2-isocyanoacetyl)amino]benzoate
SMILES[C-]#[N+]CC(=O)Nc1ccc(C(=O)OCCCC)cc1
InChIInChI=1S/C14H16N2O3/c1-3-4-9-19-14(18)11-5-7-12(8-6-11)16-13(17)10-15-2/h5-8H,3-4,9-10H2,1H3,(H,16,17)
InChIKeyVUHXZIAEXDNRJW-UHFFFAOYSA-N
XLogP2.50
TPSA59.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of butyl 4-[(2-isocyanoacetyl)amino]benzoate?
The IUPAC name of butyl 4-[(2-isocyanoacetyl)amino]benzoate (CID 58722505) is butyl 4-[(2-isocyanoacetyl)amino]benzoate.
What is the SMILES notation for butyl 4-[(2-isocyanoacetyl)amino]benzoate?
The canonical SMILES for butyl 4-[(2-isocyanoacetyl)amino]benzoate is [C-]#[N+]CC(=O)Nc1ccc(C(=O)OCCCC)cc1.
What is the InChIKey of butyl 4-[(2-isocyanoacetyl)amino]benzoate?
The InChIKey is VUHXZIAEXDNRJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-3-4-9-19-14(18)11-5-7-12(8-6-11)16-13(17)10-15-2/h5-8H,3-4,9-10H2,1H3,(H,16,17).
What are the key properties of butyl 4-[(2-isocyanoacetyl)amino]benzoate?
butyl 4-[(2-isocyanoacetyl)amino]benzoate has a molecular weight of 260.29 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[(2-isocyanoacetyl)amino]benzoate is sourced from PubChem (CID 58722505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).