(E)-1-(1-adamantyl)-3-(2-nitrophenyl)prop-2-en-1-one

C19H21NO3 — CID 14511574

IUPAC(E)-1-(1-adamantyl)-3-(2-nitrophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1[N+](=O)[O-])C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H21NO3/c21-18(6-5-16-3-1-2-4-17(16)20(22)23)19-10-13-7-14(11-19)9-15(8-13)12-19/h1-6,13-15H,7-12H2/b6-5+
InChIKeyHTZHUZNOEGCALF-AATRIKPKSA-N
MW311.38 g/mol
LogP4.39
Rot. Bonds4

About (E)-1-(1-adamantyl)-3-(2-nitrophenyl)prop-2-en-1-one

(E)-1-(1-adamantyl)-3-(2-nitrophenyl)prop-2-en-1-one (PubChem CID 14511574) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is (E)-1-(1-adamantyl)-3-(2-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(1-adamantyl)-3-(2-nitrophenyl)prop-2-en-1-one
PubChem CID14511574
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC Name(E)-1-(1-adamantyl)-3-(2-nitrophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1[N+](=O)[O-])C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H21NO3/c21-18(6-5-16-3-1-2-4-17(16)20(22)23)19-10-13-7-14(11-19)9-15(8-13)12-19/h1-6,13-15H,7-12H2/b6-5+
InChIKeyHTZHUZNOEGCALF-AATRIKPKSA-N
XLogP4.39
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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

(E)-1-(1-adamantyl)-3-(2-bromophenyl)prop-2-en-1-one
CID 19571273
(5E)-1,6-bis(2-nitrophenyl)hexa-1,5-diene-3,4-dione
CID 5382706
1,5-bis(2-nitrophenyl)penta-1,4-dien-3-one
CID 91254443
(E)-1-(1-adamantyl)-3-[5-[(2-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one
CID 19571191
(E)-4-(2-nitrophenyl)but-3-en-2-one
CID 5363790
(2E)-1-(1-adamantyl)-5-phenylpenta-2,4-dien-1-one
CID 20763924
tert-butyl (Z)-3-(2-nitrophenyl)prop-2-enoate
CID 97303826
(Z)-5-(2-nitrophenyl)-3-oxopent-4-enoic acid
CID 70083415
(E)-N-[(1-hydroxycyclobutyl)methyl]-3-(2-nitrophenyl)prop-2-enamide
CID 115643301
1-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-3-(2-nitrophenyl)prop-2-en-1-one
CID 77104404
(2Z,4Z)-5-(2-nitrophenyl)penta-2,4-dienoic acid
CID 92533335
2-[(E)-2-(2-nitrophenyl)ethenyl]oxirane
CID 11819867

Frequently Asked Questions

What is the IUPAC name of (E)-1-(1-adamantyl)-3-(2-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(1-adamantyl)-3-(2-nitrophenyl)prop-2-en-1-one (CID 14511574) is (E)-1-(1-adamantyl)-3-(2-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(1-adamantyl)-3-(2-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(1-adamantyl)-3-(2-nitrophenyl)prop-2-en-1-one is O=C(/C=C/c1ccccc1[N+](=O)[O-])C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (E)-1-(1-adamantyl)-3-(2-nitrophenyl)prop-2-en-1-one?
The InChIKey is HTZHUZNOEGCALF-AATRIKPKSA-N. The full InChI is InChI=1S/C19H21NO3/c21-18(6-5-16-3-1-2-4-17(16)20(22)23)19-10-13-7-14(11-19)9-15(8-13)12-19/h1-6,13-15H,7-12H2/b6-5+.
What are the key properties of (E)-1-(1-adamantyl)-3-(2-nitrophenyl)prop-2-en-1-one?
(E)-1-(1-adamantyl)-3-(2-nitrophenyl)prop-2-en-1-one has a molecular weight of 311.38 g/mol, XLogP of 4.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1-adamantyl)-3-(2-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 14511574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).