N-methyl-3-(2-nitrophenyl)-N-pyrrolidin-3-ylprop-2-enamide

C14H17N3O3 — CID 76994737

IUPACN-methyl-3-(2-nitrophenyl)-N-pyrrolidin-3-ylprop-2-enamide
SMILESCN(C(=O)C=Cc1ccccc1[N+](=O)[O-])C1CCNC1
InChIInChI=1S/C14H17N3O3/c1-16(12-8-9-15-10-12)14(18)7-6-11-4-2-3-5-13(11)17(19)20/h2-7,12,15H,8-10H2,1H3
InChIKeyDALVZMSWEQLEHL-UHFFFAOYSA-N
MW275.31 g/mol
LogP1.43
Rot. Bonds4

About N-methyl-3-(2-nitrophenyl)-N-pyrrolidin-3-ylprop-2-enamide

N-methyl-3-(2-nitrophenyl)-N-pyrrolidin-3-ylprop-2-enamide (PubChem CID 76994737) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is N-methyl-3-(2-nitrophenyl)-N-pyrrolidin-3-ylprop-2-enamide.

Molecular Properties

Compound NameN-methyl-3-(2-nitrophenyl)-N-pyrrolidin-3-ylprop-2-enamide
PubChem CID76994737
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC NameN-methyl-3-(2-nitrophenyl)-N-pyrrolidin-3-ylprop-2-enamide
SMILESCN(C(=O)C=Cc1ccccc1[N+](=O)[O-])C1CCNC1
InChIInChI=1S/C14H17N3O3/c1-16(12-8-9-15-10-12)14(18)7-6-11-4-2-3-5-13(11)17(19)20/h2-7,12,15H,8-10H2,1H3
InChIKeyDALVZMSWEQLEHL-UHFFFAOYSA-N
XLogP1.43
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-N-cyclohexyl-N-methyl-3-(2-nitrophenyl)prop-2-enamide
CID 18102009
(E)-N-methyl-3-(2-propoxyphenyl)-N-pyrrolidin-3-ylprop-2-enamide
CID 82177024
4-[(E)-2-(2-nitrophenyl)ethenyl]piperidine
CID 89361695
(E)-N-cyclobutyl-N-(2-hydroxyethyl)-3-(2-nitrophenyl)prop-2-enamide
CID 102684933
N,N-dimethoxy-3-(2-nitrophenyl)prop-2-enamide
CID 90423542
3-(1,3-benzodioxol-5-yl)-N-methyl-N-pyrrolidin-3-ylprop-2-enamide
CID 76994725
N-cyclopropyl-N-(3-methylpentan-2-yl)-3-(2-nitrophenyl)prop-2-enamide
CID 72687651
2-methyl-2-[methyl-[3-(2-nitrophenyl)prop-2-enoyl]amino]propanoic acid
CID 76949962
(E)-4-(2-nitrophenyl)but-3-en-2-one
CID 5363790
1,5-bis(2-nitrophenyl)penta-1,4-dien-3-one
CID 91254443
(5E)-1,6-bis(2-nitrophenyl)hexa-1,5-diene-3,4-dione
CID 5382706
N-[(4-fluorophenyl)methyl]-N-methyl-3-(2-nitrophenyl)prop-2-enamide
CID 76856856

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-(2-nitrophenyl)-N-pyrrolidin-3-ylprop-2-enamide?
The IUPAC name of N-methyl-3-(2-nitrophenyl)-N-pyrrolidin-3-ylprop-2-enamide (CID 76994737) is N-methyl-3-(2-nitrophenyl)-N-pyrrolidin-3-ylprop-2-enamide.
What is the SMILES notation for N-methyl-3-(2-nitrophenyl)-N-pyrrolidin-3-ylprop-2-enamide?
The canonical SMILES for N-methyl-3-(2-nitrophenyl)-N-pyrrolidin-3-ylprop-2-enamide is CN(C(=O)C=Cc1ccccc1[N+](=O)[O-])C1CCNC1.
What is the InChIKey of N-methyl-3-(2-nitrophenyl)-N-pyrrolidin-3-ylprop-2-enamide?
The InChIKey is DALVZMSWEQLEHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-16(12-8-9-15-10-12)14(18)7-6-11-4-2-3-5-13(11)17(19)20/h2-7,12,15H,8-10H2,1H3.
What are the key properties of N-methyl-3-(2-nitrophenyl)-N-pyrrolidin-3-ylprop-2-enamide?
N-methyl-3-(2-nitrophenyl)-N-pyrrolidin-3-ylprop-2-enamide has a molecular weight of 275.31 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-(2-nitrophenyl)-N-pyrrolidin-3-ylprop-2-enamide is sourced from PubChem (CID 76994737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).