methyl 2-cyano-4-oxocycloheptane-1-carboxylate

C10H13NO3 — CID 164673328

IUPACmethyl 2-cyano-4-oxocycloheptane-1-carboxylate
SMILESCOC(=O)C1CCCC(=O)CC1C#N
InChIInChI=1S/C10H13NO3/c1-14-10(13)9-4-2-3-8(12)5-7(9)6-11/h7,9H,2-5H2,1H3
InChIKeyYDLJUZYTIDIANT-UHFFFAOYSA-N
MW195.22 g/mol
LogP1.06
Rot. Bonds1

About methyl 2-cyano-4-oxocycloheptane-1-carboxylate

methyl 2-cyano-4-oxocycloheptane-1-carboxylate (PubChem CID 164673328) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is methyl 2-cyano-4-oxocycloheptane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-cyano-4-oxocycloheptane-1-carboxylate
PubChem CID164673328
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC Namemethyl 2-cyano-4-oxocycloheptane-1-carboxylate
SMILESCOC(=O)C1CCCC(=O)CC1C#N
InChIInChI=1S/C10H13NO3/c1-14-10(13)9-4-2-3-8(12)5-7(9)6-11/h7,9H,2-5H2,1H3
InChIKeyYDLJUZYTIDIANT-UHFFFAOYSA-N
XLogP1.06
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-Oxo-cycloheptanecarboxylic acid methyl ester
CID 11116477
Ethyl 2-cyano-2-(3-oxocyclohexyl)acetate
CID 11183406
Ethyl 2-cyano-3-oxocycloheptane-1-carboxylate
CID 12924364
methyl 3-[(1R,2S)-2-cyano-1-methyl-5-oxocyclopentyl]propanoate
CID 10987512
methyl (1S)-4-oxocycloheptane-1-carboxylate
CID 86315576
Diethyl 4-acetyl-2,6-dicyanoheptanedioate
CID 134899758
ethyl (1S,4aR,9aR)-4a-cyano-5-oxo-2,3,4,6,7,8,9,9a-octahydro-1H-benzo[7]annulene-1-carboxylate
CID 135041332
ethyl (1R,4aR,9aR)-4a-cyano-5-oxo-2,3,4,6,7,8,9,9a-octahydro-1H-benzo[7]annulene-1-carboxylate
CID 135041333
Ethyl 5-bromo-2-(2-cyano-3-oxocycloheptyl)pentanoate
CID 135041671
Methyl 2-cyano-2-[5-oxo-2-(trifluoromethyl)cyclohexyl]acetate
CID 165491357
Ethyl cyano(4-methylcycloheptyl)acetate
CID 227425
Cyano-(3-oxocyclopentyl)acetic acid, ethyl ester
CID 557817

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-4-oxocycloheptane-1-carboxylate?
The IUPAC name of methyl 2-cyano-4-oxocycloheptane-1-carboxylate (CID 164673328) is methyl 2-cyano-4-oxocycloheptane-1-carboxylate.
What is the SMILES notation for methyl 2-cyano-4-oxocycloheptane-1-carboxylate?
The canonical SMILES for methyl 2-cyano-4-oxocycloheptane-1-carboxylate is COC(=O)C1CCCC(=O)CC1C#N.
What is the InChIKey of methyl 2-cyano-4-oxocycloheptane-1-carboxylate?
The InChIKey is YDLJUZYTIDIANT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3/c1-14-10(13)9-4-2-3-8(12)5-7(9)6-11/h7,9H,2-5H2,1H3.
What are the key properties of methyl 2-cyano-4-oxocycloheptane-1-carboxylate?
methyl 2-cyano-4-oxocycloheptane-1-carboxylate has a molecular weight of 195.22 g/mol, XLogP of 1.06, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-4-oxocycloheptane-1-carboxylate is sourced from PubChem (CID 164673328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).