N-(1-isocyanatopentyl)formamide

C7H12N2O2 — CID 89207279

IUPACN-(1-isocyanatopentyl)formamide
SMILESCCCCC(N=C=O)NC=O
InChIInChI=1S/C7H12N2O2/c1-2-3-4-7(8-5-10)9-6-11/h5,7H,2-4H2,1H3,(H,8,10)
InChIKeyKASSBXJCWWSIMY-UHFFFAOYSA-N
MW156.19 g/mol
LogP0.58
Rot. Bonds6

About N-(1-isocyanatopentyl)formamide

N-(1-isocyanatopentyl)formamide (PubChem CID 89207279) has the molecular formula C7H12N2O2 and a molecular weight of 156.19 g/mol. Its IUPAC name is N-(1-isocyanatopentyl)formamide.

Molecular Properties

Compound NameN-(1-isocyanatopentyl)formamide
PubChem CID89207279
Molecular FormulaC7H12N2O2
Molecular Weight156.19 g/mol
Exact Mass156.09
IUPAC NameN-(1-isocyanatopentyl)formamide
SMILESCCCCC(N=C=O)NC=O
InChIInChI=1S/C7H12N2O2/c1-2-3-4-7(8-5-10)9-6-11/h5,7H,2-4H2,1H3,(H,8,10)
InChIKeyKASSBXJCWWSIMY-UHFFFAOYSA-N
XLogP0.58
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.19
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-isocyanatopentyl)formamide?
The IUPAC name of N-(1-isocyanatopentyl)formamide (CID 89207279) is N-(1-isocyanatopentyl)formamide.
What is the SMILES notation for N-(1-isocyanatopentyl)formamide?
The canonical SMILES for N-(1-isocyanatopentyl)formamide is CCCCC(N=C=O)NC=O.
What is the InChIKey of N-(1-isocyanatopentyl)formamide?
The InChIKey is KASSBXJCWWSIMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O2/c1-2-3-4-7(8-5-10)9-6-11/h5,7H,2-4H2,1H3,(H,8,10).
What are the key properties of N-(1-isocyanatopentyl)formamide?
N-(1-isocyanatopentyl)formamide has a molecular weight of 156.19 g/mol, XLogP of 0.58, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-isocyanatopentyl)formamide is sourced from PubChem (CID 89207279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).