1-[3-[(E)-3-(2-nitrophenyl)prop-2-enyl]-3,6-diazabicyclo[3.2.1]octan-6-yl]propan-1-one

C18H23N3O3 — CID 6433184

IUPAC1-[3-[(E)-3-(2-nitrophenyl)prop-2-enyl]-3,6-diazabicyclo[3.2.1]octan-6-yl]propan-1-one
SMILESCCC(=O)N1CC2CC1CN(C/C=C/c1ccccc1[N+](=O)[O-])C2
InChIInChI=1S/C18H23N3O3/c1-2-18(22)20-12-14-10-16(20)13-19(11-14)9-5-7-15-6-3-4-8-17(15)21(23)24/h3-8,14,16H,2,9-13H2,1H3/b7-5+
InChIKeySRRQYXVFZXKCLJ-FNORWQNLSA-N
MW329.40 g/mol
LogP2.55
Rot. Bonds5

About 1-[3-[(E)-3-(2-nitrophenyl)prop-2-enyl]-3,6-diazabicyclo[3.2.1]octan-6-yl]propan-1-one

1-[3-[(E)-3-(2-nitrophenyl)prop-2-enyl]-3,6-diazabicyclo[3.2.1]octan-6-yl]propan-1-one (PubChem CID 6433184) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is 1-[3-[(E)-3-(2-nitrophenyl)prop-2-enyl]-3,6-diazabicyclo[3.2.1]octan-6-yl]propan-1-one.

Molecular Properties

Compound Name1-[3-[(E)-3-(2-nitrophenyl)prop-2-enyl]-3,6-diazabicyclo[3.2.1]octan-6-yl]propan-1-one
PubChem CID6433184
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name1-[3-[(E)-3-(2-nitrophenyl)prop-2-enyl]-3,6-diazabicyclo[3.2.1]octan-6-yl]propan-1-one
SMILESCCC(=O)N1CC2CC1CN(C/C=C/c1ccccc1[N+](=O)[O-])C2
InChIInChI=1S/C18H23N3O3/c1-2-18(22)20-12-14-10-16(20)13-19(11-14)9-5-7-15-6-3-4-8-17(15)21(23)24/h3-8,14,16H,2,9-13H2,1H3/b7-5+
InChIKeySRRQYXVFZXKCLJ-FNORWQNLSA-N
XLogP2.55
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(2-nitrophenyl)prop-2-enyl]piperidin-3-ol
CID 2845971
N,N-dimethyl-4-[(E)-3-(2-nitrophenyl)prop-2-enyl]piperazine-1-carboxamide
CID 75514792
1-[3-[(E)-3-(3-nitrophenyl)prop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one
CID 6437888
1-[(E)-but-1-enyl]-2-nitrobenzene
CID 15667952
1-[4-[4-[3-(2-nitrophenyl)prop-2-enyl]piperazin-1-yl]phenyl]ethanone
CID 1376392
1-[3-[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one
CID 100955363
1-[(1S,5R)-3-[(E)-3-(2-chloro-5-nitrophenyl)prop-2-enyl]-3,9-diazabicyclo[3.3.1]nonan-9-yl]propan-1-one
CID 10691019
1-[(1S,5R)-3-[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enyl]-3,9-diazabicyclo[3.3.1]nonan-9-yl]propan-1-one
CID 10738391
[3-methyl-1-[(E)-3-(2-nitrophenyl)prop-2-enyl]pyrrolidin-3-yl]methanamine;hydrochloride
CID 120781054
2-[(E)-3-(2-nitrophenyl)prop-2-enyl]isoindole-1,3-dione
CID 15736812
1-[(E)-3-(2-nitrophenyl)prop-2-enyl]piperidine-2-carboxylic acid
CID 122040340
(2S)-2-ethyl-1-[(E)-3-(2-nitrophenyl)prop-2-enyl]piperidine
CID 757332

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(E)-3-(2-nitrophenyl)prop-2-enyl]-3,6-diazabicyclo[3.2.1]octan-6-yl]propan-1-one?
The IUPAC name of 1-[3-[(E)-3-(2-nitrophenyl)prop-2-enyl]-3,6-diazabicyclo[3.2.1]octan-6-yl]propan-1-one (CID 6433184) is 1-[3-[(E)-3-(2-nitrophenyl)prop-2-enyl]-3,6-diazabicyclo[3.2.1]octan-6-yl]propan-1-one.
What is the SMILES notation for 1-[3-[(E)-3-(2-nitrophenyl)prop-2-enyl]-3,6-diazabicyclo[3.2.1]octan-6-yl]propan-1-one?
The canonical SMILES for 1-[3-[(E)-3-(2-nitrophenyl)prop-2-enyl]-3,6-diazabicyclo[3.2.1]octan-6-yl]propan-1-one is CCC(=O)N1CC2CC1CN(C/C=C/c1ccccc1[N+](=O)[O-])C2.
What is the InChIKey of 1-[3-[(E)-3-(2-nitrophenyl)prop-2-enyl]-3,6-diazabicyclo[3.2.1]octan-6-yl]propan-1-one?
The InChIKey is SRRQYXVFZXKCLJ-FNORWQNLSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-2-18(22)20-12-14-10-16(20)13-19(11-14)9-5-7-15-6-3-4-8-17(15)21(23)24/h3-8,14,16H,2,9-13H2,1H3/b7-5+.
What are the key properties of 1-[3-[(E)-3-(2-nitrophenyl)prop-2-enyl]-3,6-diazabicyclo[3.2.1]octan-6-yl]propan-1-one?
1-[3-[(E)-3-(2-nitrophenyl)prop-2-enyl]-3,6-diazabicyclo[3.2.1]octan-6-yl]propan-1-one has a molecular weight of 329.40 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(E)-3-(2-nitrophenyl)prop-2-enyl]-3,6-diazabicyclo[3.2.1]octan-6-yl]propan-1-one is sourced from PubChem (CID 6433184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).