N-(2-methyl-5-nitrophenyl)-2-(prop-2-enylamino)acetamide

C12H15N3O3 — CID 71627698

IUPACN-(2-methyl-5-nitrophenyl)-2-(prop-2-enylamino)acetamide
SMILESC=CCNCC(=O)Nc1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C12H15N3O3/c1-3-6-13-8-12(16)14-11-7-10(15(17)18)5-4-9(11)2/h3-5,7,13H,1,6,8H2,2H3,(H,14,16)
InChIKeyXOMCECQKIPHEGK-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.62
Rot. Bonds6

About N-(2-methyl-5-nitrophenyl)-2-(prop-2-enylamino)acetamide

N-(2-methyl-5-nitrophenyl)-2-(prop-2-enylamino)acetamide (PubChem CID 71627698) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is N-(2-methyl-5-nitrophenyl)-2-(prop-2-enylamino)acetamide.

Molecular Properties

Compound NameN-(2-methyl-5-nitrophenyl)-2-(prop-2-enylamino)acetamide
PubChem CID71627698
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC NameN-(2-methyl-5-nitrophenyl)-2-(prop-2-enylamino)acetamide
SMILESC=CCNCC(=O)Nc1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C12H15N3O3/c1-3-6-13-8-12(16)14-11-7-10(15(17)18)5-4-9(11)2/h3-5,7,13H,1,6,8H2,2H3,(H,14,16)
InChIKeyXOMCECQKIPHEGK-UHFFFAOYSA-N
XLogP1.62
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-(2-chloro-5-nitrophenyl)-2-(prop-2-enylamino)acetamide
CID 71627699
N,N'-bis(2-methyl-5-nitrophenyl)nonanediamide
CID 4508002
3-[2-hydroxyethyl(prop-2-enyl)amino]-N-(2-methyl-5-nitrophenyl)propanamide
CID 111423401
2-tert-butylsulfanyl-N-(2-methyl-5-nitrophenyl)acetamide
CID 39753459
3-chloro-N-(2-methyl-5-nitrophenyl)propanamide
CID 4159134
N,4-dimethyl-3-[[2-(prop-2-enylamino)acetyl]amino]benzamide
CID 79285015
N-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]-2-phenylacetamide
CID 51161641
2-(2,5-dichlorophenyl)sulfanyl-N-(2-methyl-5-nitrophenyl)acetamide
CID 7870436
N-(2-methyl-5-nitrophenyl)-4-prop-2-enoxybenzamide
CID 2993485
2-(4-fluorophenyl)sulfanyl-N-(2-methyl-5-nitrophenyl)acetamide
CID 7228803
N-(2-methyl-5-nitrophenyl)-2-piperidin-4-ylacetamide
CID 61029345
2-(2-methylindol-1-yl)-N-(2-methyl-5-nitrophenyl)acetamide
CID 4153492

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-5-nitrophenyl)-2-(prop-2-enylamino)acetamide?
The IUPAC name of N-(2-methyl-5-nitrophenyl)-2-(prop-2-enylamino)acetamide (CID 71627698) is N-(2-methyl-5-nitrophenyl)-2-(prop-2-enylamino)acetamide.
What is the SMILES notation for N-(2-methyl-5-nitrophenyl)-2-(prop-2-enylamino)acetamide?
The canonical SMILES for N-(2-methyl-5-nitrophenyl)-2-(prop-2-enylamino)acetamide is C=CCNCC(=O)Nc1cc([N+](=O)[O-])ccc1C.
What is the InChIKey of N-(2-methyl-5-nitrophenyl)-2-(prop-2-enylamino)acetamide?
The InChIKey is XOMCECQKIPHEGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3/c1-3-6-13-8-12(16)14-11-7-10(15(17)18)5-4-9(11)2/h3-5,7,13H,1,6,8H2,2H3,(H,14,16).
What are the key properties of N-(2-methyl-5-nitrophenyl)-2-(prop-2-enylamino)acetamide?
N-(2-methyl-5-nitrophenyl)-2-(prop-2-enylamino)acetamide has a molecular weight of 249.27 g/mol, XLogP of 1.62, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-5-nitrophenyl)-2-(prop-2-enylamino)acetamide is sourced from PubChem (CID 71627698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).