3-(dimethylamino)-3-(3-nitrophenyl)prop-2-enal

C11H12N2O3 — CID 173186321

IUPAC3-(dimethylamino)-3-(3-nitrophenyl)prop-2-enal
SMILESCN(C)C(=CC=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H12N2O3/c1-12(2)11(6-7-14)9-4-3-5-10(8-9)13(15)16/h3-8H,1-2H3
InChIKeyRRTZINRVRXGUKD-UHFFFAOYSA-N
MW220.23 g/mol
LogP1.70
Rot. Bonds4

About 3-(dimethylamino)-3-(3-nitrophenyl)prop-2-enal

3-(dimethylamino)-3-(3-nitrophenyl)prop-2-enal (PubChem CID 173186321) has the molecular formula C11H12N2O3 and a molecular weight of 220.23 g/mol. Its IUPAC name is 3-(dimethylamino)-3-(3-nitrophenyl)prop-2-enal.

Molecular Properties

Compound Name3-(dimethylamino)-3-(3-nitrophenyl)prop-2-enal
PubChem CID173186321
Molecular FormulaC11H12N2O3
Molecular Weight220.23 g/mol
Exact Mass220.08
IUPAC Name3-(dimethylamino)-3-(3-nitrophenyl)prop-2-enal
SMILESCN(C)C(=CC=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H12N2O3/c1-12(2)11(6-7-14)9-4-3-5-10(8-9)13(15)16/h3-8H,1-2H3
InChIKeyRRTZINRVRXGUKD-UHFFFAOYSA-N
XLogP1.70
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 51.70
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

N,N-dimethyl-2-(3-nitrophenyl)-2-oxoacetamide
CID 146170231
2-(dimethylamino)-1-(3-nitrophenyl)ethanone
CID 43219662
(E)-3-chloro-2-methyl-3-(3-nitrophenyl)prop-2-enal
CID 91998721
2-[methyl(2-methylbutan-2-yl)amino]-1-(3-nitrophenyl)ethanone
CID 63965089
formyl 3-nitrobenzoate
CID 151361935
1-(3-nitrophenyl)ethenol
CID 12600881
3-nitrobenzoyl iodide
CID 87511250
cycloheptane;1-(3-nitrophenyl)ethanone
CID 142103484
1-[(E)-1,2-difluoroethenyl]-3-nitrobenzene
CID 11788684
N-[1-(dimethylamino)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 51162924
2-methoxy-2-(3-nitrophenyl)ethenol
CID 71420085
(3-nitrobenzoyl) 3-nitrobenzoate
CID 11001597

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-3-(3-nitrophenyl)prop-2-enal?
The IUPAC name of 3-(dimethylamino)-3-(3-nitrophenyl)prop-2-enal (CID 173186321) is 3-(dimethylamino)-3-(3-nitrophenyl)prop-2-enal.
What is the SMILES notation for 3-(dimethylamino)-3-(3-nitrophenyl)prop-2-enal?
The canonical SMILES for 3-(dimethylamino)-3-(3-nitrophenyl)prop-2-enal is CN(C)C(=CC=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-(dimethylamino)-3-(3-nitrophenyl)prop-2-enal?
The InChIKey is RRTZINRVRXGUKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3/c1-12(2)11(6-7-14)9-4-3-5-10(8-9)13(15)16/h3-8H,1-2H3.
What are the key properties of 3-(dimethylamino)-3-(3-nitrophenyl)prop-2-enal?
3-(dimethylamino)-3-(3-nitrophenyl)prop-2-enal has a molecular weight of 220.23 g/mol, XLogP of 1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-3-(3-nitrophenyl)prop-2-enal is sourced from PubChem (CID 173186321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).