(Z)-3-[(1S)-1-nitro-2-oxocyclooctyl]prop-2-enal

C11H15NO4 — CID 124673067

IUPAC(Z)-3-[(1S)-1-nitro-2-oxocyclooctyl]prop-2-enal
SMILESO=C/C=C\[C@@]1([N+](=O)[O-])CCCCCCC1=O
InChIInChI=1S/C11H15NO4/c13-9-5-8-11(12(15)16)7-4-2-1-3-6-10(11)14/h5,8-9H,1-4,6-7H2/b8-5-/t11-/m0/s1
InChIKeyPXGBGKXNPALLCS-OFSNVTPPSA-N
MW225.24 g/mol
LogP1.68
Rot. Bonds3

About (Z)-3-[(1S)-1-nitro-2-oxocyclooctyl]prop-2-enal

(Z)-3-[(1S)-1-nitro-2-oxocyclooctyl]prop-2-enal (PubChem CID 124673067) has the molecular formula C11H15NO4 and a molecular weight of 225.24 g/mol. Its IUPAC name is (Z)-3-[(1S)-1-nitro-2-oxocyclooctyl]prop-2-enal.

Molecular Properties

Compound Name(Z)-3-[(1S)-1-nitro-2-oxocyclooctyl]prop-2-enal
PubChem CID124673067
Molecular FormulaC11H15NO4
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Name(Z)-3-[(1S)-1-nitro-2-oxocyclooctyl]prop-2-enal
SMILESO=C/C=C\[C@@]1([N+](=O)[O-])CCCCCCC1=O
InChIInChI=1S/C11H15NO4/c13-9-5-8-11(12(15)16)7-4-2-1-3-6-10(11)14/h5,8-9H,1-4,6-7H2/b8-5-/t11-/m0/s1
InChIKeyPXGBGKXNPALLCS-OFSNVTPPSA-N
XLogP1.68
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-nitro-2-(3-oxobutan-2-yl)cyclododecan-1-one
CID 141153284
spiro[5.6]dodecane-5,12-dione
CID 534624
spiro[13.14]octacosan-28-one
CID 12738452
2-nitro-2-(3-oxobutyl)cycloheptan-1-one
CID 11436099
2-(3-hydroxybutyl)-2-nitrocyclooctan-1-one
CID 12857443
methyl 2-cyano-2-[1-(nitromethyl)-2-oxocyclododecyl]acetate
CID 10088503
(2R)-2-(4-bromophenyl)-2-nitrocyclohexan-1-one
CID 139049710
1-chloro-2-oxocyclohexane-1-carbaldehyde
CID 14926891
ethyl 3-(1-nitro-2-oxocyclohexyl)propanoate
CID 11806838
2-nitro-2-(4-propan-2-ylphenyl)cyclohexan-1-one
CID 156783385
ethyl 2-oxo-1-(2-oxoethyl)cyclooctane-1-carboxylate
CID 11459101
ethyl 1-[(3E)-3-nitroiminopropyl]-2-oxocyclohexane-1-carboxylate
CID 23377742

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[(1S)-1-nitro-2-oxocyclooctyl]prop-2-enal?
The IUPAC name of (Z)-3-[(1S)-1-nitro-2-oxocyclooctyl]prop-2-enal (CID 124673067) is (Z)-3-[(1S)-1-nitro-2-oxocyclooctyl]prop-2-enal.
What is the SMILES notation for (Z)-3-[(1S)-1-nitro-2-oxocyclooctyl]prop-2-enal?
The canonical SMILES for (Z)-3-[(1S)-1-nitro-2-oxocyclooctyl]prop-2-enal is O=C/C=C\[C@@]1([N+](=O)[O-])CCCCCCC1=O.
What is the InChIKey of (Z)-3-[(1S)-1-nitro-2-oxocyclooctyl]prop-2-enal?
The InChIKey is PXGBGKXNPALLCS-OFSNVTPPSA-N. The full InChI is InChI=1S/C11H15NO4/c13-9-5-8-11(12(15)16)7-4-2-1-3-6-10(11)14/h5,8-9H,1-4,6-7H2/b8-5-/t11-/m0/s1.
What are the key properties of (Z)-3-[(1S)-1-nitro-2-oxocyclooctyl]prop-2-enal?
(Z)-3-[(1S)-1-nitro-2-oxocyclooctyl]prop-2-enal has a molecular weight of 225.24 g/mol, XLogP of 1.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[(1S)-1-nitro-2-oxocyclooctyl]prop-2-enal is sourced from PubChem (CID 124673067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).