N-(1,3-benzoxazol-6-yl)-1-cyanoformamide

C9H5N3O2 — CID 115171898

IUPACN-(1,3-benzoxazol-6-yl)-1-cyanoformamide
SMILESN#CC(=O)Nc1ccc2ncoc2c1
InChIInChI=1S/C9H5N3O2/c10-4-9(13)12-6-1-2-7-8(3-6)14-5-11-7/h1-3,5H,(H,12,13)
InChIKeyFZPNJZSGPLJZBP-UHFFFAOYSA-N
MW187.16 g/mol
LogP1.29
Rot. Bonds1

About N-(1,3-benzoxazol-6-yl)-1-cyanoformamide

N-(1,3-benzoxazol-6-yl)-1-cyanoformamide (PubChem CID 115171898) has the molecular formula C9H5N3O2 and a molecular weight of 187.16 g/mol. Its IUPAC name is N-(1,3-benzoxazol-6-yl)-1-cyanoformamide.

Molecular Properties

Compound NameN-(1,3-benzoxazol-6-yl)-1-cyanoformamide
PubChem CID115171898
Molecular FormulaC9H5N3O2
Molecular Weight187.16 g/mol
Exact Mass187.04
IUPAC NameN-(1,3-benzoxazol-6-yl)-1-cyanoformamide
SMILESN#CC(=O)Nc1ccc2ncoc2c1
InChIInChI=1S/C9H5N3O2/c10-4-9(13)12-6-1-2-7-8(3-6)14-5-11-7/h1-3,5H,(H,12,13)
InChIKeyFZPNJZSGPLJZBP-UHFFFAOYSA-N
XLogP1.29
TPSA78.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.16
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,3-benzoxazol-6-ylcarbamic acid
CID 115170663
N-(1,3-benzoxazol-6-yl)acetamide
CID 54228397
N-(1,3-benzoxazol-6-yl)-4-cyanopyridine-2-carboxamide
CID 115116784
N-(1,3-benzoxazol-6-yl)butanamide
CID 110728829
N-(1,3-benzoxazol-6-yl)-4-(methylamino)benzamide
CID 115161080
(E)-4-(1,3-benzoxazol-6-ylamino)-4-oxobut-2-enoate
CID 7015274
1-(1,3-benzoxazol-6-yl)-3-propylurea
CID 110748641
N-(1,3-benzoxazol-6-yl)-2-(4-fluorophenyl)acetamide
CID 110728862
3-amino-N-(1,3-benzoxazol-6-yl)-3-methylbutanamide
CID 115154852
N-(1,3-benzoxazol-6-yl)thiophene-2-carboxamide
CID 110728841
3-amino-N-(1,3-benzoxazol-6-yl)-2-methylpropanamide
CID 115153507
N-(1,3-benzoxazol-6-yl)pyrazine-2-carboxamide
CID 110744615

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzoxazol-6-yl)-1-cyanoformamide?
The IUPAC name of N-(1,3-benzoxazol-6-yl)-1-cyanoformamide (CID 115171898) is N-(1,3-benzoxazol-6-yl)-1-cyanoformamide.
What is the SMILES notation for N-(1,3-benzoxazol-6-yl)-1-cyanoformamide?
The canonical SMILES for N-(1,3-benzoxazol-6-yl)-1-cyanoformamide is N#CC(=O)Nc1ccc2ncoc2c1.
What is the InChIKey of N-(1,3-benzoxazol-6-yl)-1-cyanoformamide?
The InChIKey is FZPNJZSGPLJZBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5N3O2/c10-4-9(13)12-6-1-2-7-8(3-6)14-5-11-7/h1-3,5H,(H,12,13).
What are the key properties of N-(1,3-benzoxazol-6-yl)-1-cyanoformamide?
N-(1,3-benzoxazol-6-yl)-1-cyanoformamide has a molecular weight of 187.16 g/mol, XLogP of 1.29, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzoxazol-6-yl)-1-cyanoformamide is sourced from PubChem (CID 115171898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).