1-[3-[(E)-3-(3-nitrophenyl)prop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one

C18H23N3O3 — CID 6437888

IUPAC1-[3-[(E)-3-(3-nitrophenyl)prop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one
SMILESCCC(=O)N1C2CCC1CN(C/C=C/c1cccc([N+](=O)[O-])c1)C2
InChIInChI=1S/C18H23N3O3/c1-2-18(22)20-16-8-9-17(20)13-19(12-16)10-4-6-14-5-3-7-15(11-14)21(23)24/h3-7,11,16-17H,2,8-10,12-13H2,1H3/b6-4+
InChIKeyWPKXQUCVSYGYFP-GQCTYLIASA-N
MW329.40 g/mol
LogP2.69
Rot. Bonds5

About 1-[3-[(E)-3-(3-nitrophenyl)prop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one

1-[3-[(E)-3-(3-nitrophenyl)prop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one (PubChem CID 6437888) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is 1-[3-[(E)-3-(3-nitrophenyl)prop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one.

Molecular Properties

Compound Name1-[3-[(E)-3-(3-nitrophenyl)prop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one
PubChem CID6437888
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name1-[3-[(E)-3-(3-nitrophenyl)prop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one
SMILESCCC(=O)N1C2CCC1CN(C/C=C/c1cccc([N+](=O)[O-])c1)C2
InChIInChI=1S/C18H23N3O3/c1-2-18(22)20-16-8-9-17(20)13-19(12-16)10-4-6-14-5-3-7-15(11-14)21(23)24/h3-7,11,16-17H,2,8-10,12-13H2,1H3/b6-4+
InChIKeyWPKXQUCVSYGYFP-GQCTYLIASA-N
XLogP2.69
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 ≤ 52.69
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-[(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
1-[3-[(E)-3-(2,6-dichlorophenyl)prop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one;hydrochloride
CID 6438280
(E)-3-(3-nitrophenyl)prop-2-en-1-amine
CID 19966844
3-(3-nitrophenyl)prop-2-en-1-ol
CID 53401716
(3-nitrophenyl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 1376889
1-[(1S,5S)-3-[(E)-2-methyl-3-phenylprop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one
CID 98178070
1-hex-1-enyl-3-nitrobenzene
CID 54569294
1-[3-[(E)-3-(2-nitrophenyl)prop-2-enyl]-3,6-diazabicyclo[3.2.1]octan-6-yl]propan-1-one
CID 6433184
N-[3-(3-nitrophenyl)prop-2-enyl]cyclopropanamine
CID 79347711
1-nitro-3-[2-(3-nitrophenyl)ethenyl]benzene
CID 622998

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(E)-3-(3-nitrophenyl)prop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one?
The IUPAC name of 1-[3-[(E)-3-(3-nitrophenyl)prop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one (CID 6437888) is 1-[3-[(E)-3-(3-nitrophenyl)prop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one.
What is the SMILES notation for 1-[3-[(E)-3-(3-nitrophenyl)prop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one?
The canonical SMILES for 1-[3-[(E)-3-(3-nitrophenyl)prop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one is CCC(=O)N1C2CCC1CN(C/C=C/c1cccc([N+](=O)[O-])c1)C2.
What is the InChIKey of 1-[3-[(E)-3-(3-nitrophenyl)prop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one?
The InChIKey is WPKXQUCVSYGYFP-GQCTYLIASA-N. The full InChI is InChI=1S/C18H23N3O3/c1-2-18(22)20-16-8-9-17(20)13-19(12-16)10-4-6-14-5-3-7-15(11-14)21(23)24/h3-7,11,16-17H,2,8-10,12-13H2,1H3/b6-4+.
What are the key properties of 1-[3-[(E)-3-(3-nitrophenyl)prop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one?
1-[3-[(E)-3-(3-nitrophenyl)prop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one has a molecular weight of 329.40 g/mol, XLogP of 2.69, 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-(3-nitrophenyl)prop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one is sourced from PubChem (CID 6437888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).