ethyl (E)-3-[2-[2-(1-adamantyl)acetyl]hydrazinyl]-2-cyanoprop-2-enoate

C18H25N3O3 — CID 8811760

IUPACethyl (E)-3-[2-[2-(1-adamantyl)acetyl]hydrazinyl]-2-cyanoprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/NNC(=O)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H25N3O3/c1-2-24-17(23)15(10-19)11-20-21-16(22)9-18-6-12-3-13(7-18)5-14(4-12)8-18/h11-14,20H,2-9H2,1H3,(H,21,22)/b15-11+
InChIKeyYHNVLBJZLNFMDU-RVDMUPIBSA-N
MW331.42 g/mol
LogP2.18
Rot. Bonds6

About ethyl (E)-3-[2-[2-(1-adamantyl)acetyl]hydrazinyl]-2-cyanoprop-2-enoate

ethyl (E)-3-[2-[2-(1-adamantyl)acetyl]hydrazinyl]-2-cyanoprop-2-enoate (PubChem CID 8811760) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is ethyl (E)-3-[2-[2-(1-adamantyl)acetyl]hydrazinyl]-2-cyanoprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[2-[2-(1-adamantyl)acetyl]hydrazinyl]-2-cyanoprop-2-enoate
PubChem CID8811760
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Nameethyl (E)-3-[2-[2-(1-adamantyl)acetyl]hydrazinyl]-2-cyanoprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/NNC(=O)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H25N3O3/c1-2-24-17(23)15(10-19)11-20-21-16(22)9-18-6-12-3-13(7-18)5-14(4-12)8-18/h11-14,20H,2-9H2,1H3,(H,21,22)/b15-11+
InChIKeyYHNVLBJZLNFMDU-RVDMUPIBSA-N
XLogP2.18
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-cyano-3-(cyclohexylamino)prop-2-enoate
CID 75266542
ethyl (E)-3-[2-[2-(2-chlorophenoxy)acetyl]hydrazinyl]-2-cyanoprop-2-enoate
CID 8811691
2-(1-adamantyl)-N-cyanoacetamide
CID 79194231
ethyl (E)-2-cyano-3-[2-(4-ethylbenzoyl)hydrazinyl]prop-2-enoate
CID 8812060
ethyl 5-[[2-(1-adamantyl)acetyl]amino]-4-cyano-3-methylthiophene-2-carboxylate
CID 2960383
ethyl (E)-2-cyano-3-[2-(2,5-dichlorobenzoyl)hydrazinyl]prop-2-enoate
CID 8811997
ethyl (E)-3-[2-[2-(benzimidazol-1-yl)acetyl]hydrazinyl]-2-cyanoprop-2-enoate
CID 8811724
2-(1-adamantyl)-N'-[2-(4-ethoxyphenoxy)acetyl]acetohydrazide
CID 9475144
ethyl (Z)-2-cyano-3-(1-methylcyclopropyl)prop-2-enoate
CID 68868890
N'-[2-(1-adamantyl)acetyl]-3,5-dimethoxybenzohydrazide
CID 7742291
ethyl 2-cyano-4-cyclohexylpent-2-enoate
CID 123918932
ethyl (E)-2-cyano-3-[2-[(2R)-2-(4-ethoxyphenoxy)propanoyl]hydrazinyl]prop-2-enoate
CID 8812117

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[2-[2-(1-adamantyl)acetyl]hydrazinyl]-2-cyanoprop-2-enoate?
The IUPAC name of ethyl (E)-3-[2-[2-(1-adamantyl)acetyl]hydrazinyl]-2-cyanoprop-2-enoate (CID 8811760) is ethyl (E)-3-[2-[2-(1-adamantyl)acetyl]hydrazinyl]-2-cyanoprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[2-[2-(1-adamantyl)acetyl]hydrazinyl]-2-cyanoprop-2-enoate?
The canonical SMILES for ethyl (E)-3-[2-[2-(1-adamantyl)acetyl]hydrazinyl]-2-cyanoprop-2-enoate is CCOC(=O)/C(C#N)=C/NNC(=O)CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of ethyl (E)-3-[2-[2-(1-adamantyl)acetyl]hydrazinyl]-2-cyanoprop-2-enoate?
The InChIKey is YHNVLBJZLNFMDU-RVDMUPIBSA-N. The full InChI is InChI=1S/C18H25N3O3/c1-2-24-17(23)15(10-19)11-20-21-16(22)9-18-6-12-3-13(7-18)5-14(4-12)8-18/h11-14,20H,2-9H2,1H3,(H,21,22)/b15-11+.
What are the key properties of ethyl (E)-3-[2-[2-(1-adamantyl)acetyl]hydrazinyl]-2-cyanoprop-2-enoate?
ethyl (E)-3-[2-[2-(1-adamantyl)acetyl]hydrazinyl]-2-cyanoprop-2-enoate has a molecular weight of 331.42 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[2-[2-(1-adamantyl)acetyl]hydrazinyl]-2-cyanoprop-2-enoate is sourced from PubChem (CID 8811760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).