N-(1H-imidazol-2-ylmethyl)-N-methyl-3-(2-nitrophenyl)prop-2-enamide

C14H14N4O3 — CID 77013487

IUPACN-(1H-imidazol-2-ylmethyl)-N-methyl-3-(2-nitrophenyl)prop-2-enamide
SMILESCN(Cc1ncc[nH]1)C(=O)C=Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H14N4O3/c1-17(10-13-15-8-9-16-13)14(19)7-6-11-4-2-3-5-12(11)18(20)21/h2-9H,10H2,1H3,(H,15,16)
InChIKeyPQPMQQXKXYKKOH-UHFFFAOYSA-N
MW286.29 g/mol
LogP1.99
Rot. Bonds5

About N-(1H-imidazol-2-ylmethyl)-N-methyl-3-(2-nitrophenyl)prop-2-enamide

N-(1H-imidazol-2-ylmethyl)-N-methyl-3-(2-nitrophenyl)prop-2-enamide (PubChem CID 77013487) has the molecular formula C14H14N4O3 and a molecular weight of 286.29 g/mol. Its IUPAC name is N-(1H-imidazol-2-ylmethyl)-N-methyl-3-(2-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-(1H-imidazol-2-ylmethyl)-N-methyl-3-(2-nitrophenyl)prop-2-enamide
PubChem CID77013487
Molecular FormulaC14H14N4O3
Molecular Weight286.29 g/mol
Exact Mass286.11
IUPAC NameN-(1H-imidazol-2-ylmethyl)-N-methyl-3-(2-nitrophenyl)prop-2-enamide
SMILESCN(Cc1ncc[nH]1)C(=O)C=Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H14N4O3/c1-17(10-13-15-8-9-16-13)14(19)7-6-11-4-2-3-5-12(11)18(20)21/h2-9H,10H2,1H3,(H,15,16)
InChIKeyPQPMQQXKXYKKOH-UHFFFAOYSA-N
XLogP1.99
TPSA92.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 51.99
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

N-[(4-fluorophenyl)methyl]-N-methyl-3-(2-nitrophenyl)prop-2-enamide
CID 76856856
(E)-N-[(4-methoxyphenyl)methyl]-N-methyl-3-(2-nitrophenyl)prop-2-enamide
CID 39972247
(E)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-3-(2-nitrophenyl)prop-2-enamide
CID 31843222
(E)-N-[(2,4-dichlorophenyl)methyl]-N-methyl-3-(2-nitrophenyl)prop-2-enamide
CID 9417737
N-methyl-4-[[methyl-[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]methyl]benzamide
CID 8964734
N,N-dimethoxy-3-(2-nitrophenyl)prop-2-enamide
CID 90423542
4-chloro-N-(1H-imidazol-2-ylmethyl)-N-methyl-3-nitrobenzamide
CID 64519190
4,5-difluoro-N-(1H-imidazol-2-ylmethyl)-N-methyl-2-nitrobenzamide
CID 64511500
N-(1H-imidazol-2-ylmethyl)-3-methoxy-N-methyl-4-nitrobenzamide
CID 115621030
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
(E)-N-ethyl-N-(3-hydroxypropyl)-3-(2-nitrophenyl)prop-2-enamide
CID 115771758

Frequently Asked Questions

What is the IUPAC name of N-(1H-imidazol-2-ylmethyl)-N-methyl-3-(2-nitrophenyl)prop-2-enamide?
The IUPAC name of N-(1H-imidazol-2-ylmethyl)-N-methyl-3-(2-nitrophenyl)prop-2-enamide (CID 77013487) is N-(1H-imidazol-2-ylmethyl)-N-methyl-3-(2-nitrophenyl)prop-2-enamide.
What is the SMILES notation for N-(1H-imidazol-2-ylmethyl)-N-methyl-3-(2-nitrophenyl)prop-2-enamide?
The canonical SMILES for N-(1H-imidazol-2-ylmethyl)-N-methyl-3-(2-nitrophenyl)prop-2-enamide is CN(Cc1ncc[nH]1)C(=O)C=Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of N-(1H-imidazol-2-ylmethyl)-N-methyl-3-(2-nitrophenyl)prop-2-enamide?
The InChIKey is PQPMQQXKXYKKOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O3/c1-17(10-13-15-8-9-16-13)14(19)7-6-11-4-2-3-5-12(11)18(20)21/h2-9H,10H2,1H3,(H,15,16).
What are the key properties of N-(1H-imidazol-2-ylmethyl)-N-methyl-3-(2-nitrophenyl)prop-2-enamide?
N-(1H-imidazol-2-ylmethyl)-N-methyl-3-(2-nitrophenyl)prop-2-enamide has a molecular weight of 286.29 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-imidazol-2-ylmethyl)-N-methyl-3-(2-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 77013487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).