N-[(3S)-2-oxo-1-prop-2-enylazepan-3-yl]formamide

C10H16N2O2 — CID 87870040

IUPACN-[(3S)-2-oxo-1-prop-2-enylazepan-3-yl]formamide
SMILESC=CCN1CCCC[C@H](NC=O)C1=O
InChIInChI=1S/C10H16N2O2/c1-2-6-12-7-4-3-5-9(10(12)14)11-8-13/h2,8-9H,1,3-7H2,(H,11,13)/t9-/m0/s1
InChIKeyYOBLCDQHPGASPT-VIFPVBQESA-N
MW196.25 g/mol
LogP0.30
Rot. Bonds4

About N-[(3S)-2-oxo-1-prop-2-enylazepan-3-yl]formamide

N-[(3S)-2-oxo-1-prop-2-enylazepan-3-yl]formamide (PubChem CID 87870040) has the molecular formula C10H16N2O2 and a molecular weight of 196.25 g/mol. Its IUPAC name is N-[(3S)-2-oxo-1-prop-2-enylazepan-3-yl]formamide.

Molecular Properties

Compound NameN-[(3S)-2-oxo-1-prop-2-enylazepan-3-yl]formamide
PubChem CID87870040
Molecular FormulaC10H16N2O2
Molecular Weight196.25 g/mol
Exact Mass196.12
IUPAC NameN-[(3S)-2-oxo-1-prop-2-enylazepan-3-yl]formamide
SMILESC=CCN1CCCC[C@H](NC=O)C1=O
InChIInChI=1S/C10H16N2O2/c1-2-6-12-7-4-3-5-9(10(12)14)11-8-13/h2,8-9H,1,3-7H2,(H,11,13)/t9-/m0/s1
InChIKeyYOBLCDQHPGASPT-VIFPVBQESA-N
XLogP0.30
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-2-oxo-1-prop-2-enylazepan-3-yl]formamide?
The IUPAC name of N-[(3S)-2-oxo-1-prop-2-enylazepan-3-yl]formamide (CID 87870040) is N-[(3S)-2-oxo-1-prop-2-enylazepan-3-yl]formamide.
What is the SMILES notation for N-[(3S)-2-oxo-1-prop-2-enylazepan-3-yl]formamide?
The canonical SMILES for N-[(3S)-2-oxo-1-prop-2-enylazepan-3-yl]formamide is C=CCN1CCCC[C@H](NC=O)C1=O.
What is the InChIKey of N-[(3S)-2-oxo-1-prop-2-enylazepan-3-yl]formamide?
The InChIKey is YOBLCDQHPGASPT-VIFPVBQESA-N. The full InChI is InChI=1S/C10H16N2O2/c1-2-6-12-7-4-3-5-9(10(12)14)11-8-13/h2,8-9H,1,3-7H2,(H,11,13)/t9-/m0/s1.
What are the key properties of N-[(3S)-2-oxo-1-prop-2-enylazepan-3-yl]formamide?
N-[(3S)-2-oxo-1-prop-2-enylazepan-3-yl]formamide has a molecular weight of 196.25 g/mol, XLogP of 0.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-2-oxo-1-prop-2-enylazepan-3-yl]formamide is sourced from PubChem (CID 87870040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).