ethyl N-ethynylbenzenecarboximidate

C11H11NO — CID 134869997

IUPACethyl N-ethynylbenzenecarboximidate
SMILESC#C/N=C(\OCC)c1ccccc1
InChIInChI=1S/C11H11NO/c1-3-12-11(13-4-2)10-8-6-5-7-9-10/h1,5-9H,4H2,2H3/b12-11-
InChIKeyMVVFSLLHMHJNBF-QXMHVHEDSA-N
MW173.21 g/mol
LogP2.06
Rot. Bonds2

About ethyl N-ethynylbenzenecarboximidate

ethyl N-ethynylbenzenecarboximidate (PubChem CID 134869997) has the molecular formula C11H11NO and a molecular weight of 173.21 g/mol. Its IUPAC name is ethyl N-ethynylbenzenecarboximidate.

Molecular Properties

Compound Nameethyl N-ethynylbenzenecarboximidate
PubChem CID134869997
Molecular FormulaC11H11NO
Molecular Weight173.21 g/mol
Exact Mass173.08
IUPAC Nameethyl N-ethynylbenzenecarboximidate
SMILESC#C/N=C(\OCC)c1ccccc1
InChIInChI=1S/C11H11NO/c1-3-12-11(13-4-2)10-8-6-5-7-9-10/h1,5-9H,4H2,2H3/b12-11-
InChIKeyMVVFSLLHMHJNBF-QXMHVHEDSA-N
XLogP2.06
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-(N-ethynyl-C-phenylcarbonimidoyl)oxyacetic acid
CID 146474717
ethyl N-butylbenzenecarboximidate
CID 19093178
ethyl N-[4-[4-[[ethoxy(phenyl)methylidene]amino]phenoxy]phenyl]benzenecarboximidate
CID 122577792
ethyl (Z)-N-(dimethylcarbamothioyl)benzenecarboximidate
CID 15783640
ethyl N-(benzenesulfonyl)benzenecarboximidate
CID 21203329
ethyl N-(1-phenylpropan-2-yl)benzenecarboximidate
CID 23330240
ethyl N-cyano-4-hydroxybenzenecarboximidate
CID 137211693
ethyl 2-[[methoxy(phenyl)methylidene]amino]-2-methylpropanoate
CID 101035692
ethyl (2Z)-2-hydroxyimino-2-phenylacetate
CID 15075005
carbon monoxide;[ethoxy(phenyl)methylidene]chromium
CID 11369238
2-ethoxy-2-phenylethenone
CID 174331392
CID 158970570
CID 158970570

Frequently Asked Questions

What is the IUPAC name of ethyl N-ethynylbenzenecarboximidate?
The IUPAC name of ethyl N-ethynylbenzenecarboximidate (CID 134869997) is ethyl N-ethynylbenzenecarboximidate.
What is the SMILES notation for ethyl N-ethynylbenzenecarboximidate?
The canonical SMILES for ethyl N-ethynylbenzenecarboximidate is C#C/N=C(\OCC)c1ccccc1.
What is the InChIKey of ethyl N-ethynylbenzenecarboximidate?
The InChIKey is MVVFSLLHMHJNBF-QXMHVHEDSA-N. The full InChI is InChI=1S/C11H11NO/c1-3-12-11(13-4-2)10-8-6-5-7-9-10/h1,5-9H,4H2,2H3/b12-11-.
What are the key properties of ethyl N-ethynylbenzenecarboximidate?
ethyl N-ethynylbenzenecarboximidate has a molecular weight of 173.21 g/mol, XLogP of 2.06, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-ethynylbenzenecarboximidate is sourced from PubChem (CID 134869997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).