1-[[2-(methylamino)-5-nitrophenyl]methyl]-3-propylimidazol-2-one

C14H18N4O3 — CID 80580730

IUPAC1-[[2-(methylamino)-5-nitrophenyl]methyl]-3-propylimidazol-2-one
SMILESCCCn1ccn(Cc2cc([N+](=O)[O-])ccc2NC)c1=O
InChIInChI=1S/C14H18N4O3/c1-3-6-16-7-8-17(14(16)19)10-11-9-12(18(20)21)4-5-13(11)15-2/h4-5,7-9,15H,3,6,10H2,1-2H3
InChIKeyXWXAVOHFLICNMY-UHFFFAOYSA-N
MW290.32 g/mol
LogP2.06
Rot. Bonds6

About 1-[[2-(methylamino)-5-nitrophenyl]methyl]-3-propylimidazol-2-one

1-[[2-(methylamino)-5-nitrophenyl]methyl]-3-propylimidazol-2-one (PubChem CID 80580730) has the molecular formula C14H18N4O3 and a molecular weight of 290.32 g/mol. Its IUPAC name is 1-[[2-(methylamino)-5-nitrophenyl]methyl]-3-propylimidazol-2-one.

Molecular Properties

Compound Name1-[[2-(methylamino)-5-nitrophenyl]methyl]-3-propylimidazol-2-one
PubChem CID80580730
Molecular FormulaC14H18N4O3
Molecular Weight290.32 g/mol
Exact Mass290.14
IUPAC Name1-[[2-(methylamino)-5-nitrophenyl]methyl]-3-propylimidazol-2-one
SMILESCCCn1ccn(Cc2cc([N+](=O)[O-])ccc2NC)c1=O
InChIInChI=1S/C14H18N4O3/c1-3-6-16-7-8-17(14(16)19)10-11-9-12(18(20)21)4-5-13(11)15-2/h4-5,7-9,15H,3,6,10H2,1-2H3
InChIKeyXWXAVOHFLICNMY-UHFFFAOYSA-N
XLogP2.06
TPSA82.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-methyl-1-[[2-(methylamino)-5-nitrophenyl]methyl]pyridin-2-one
CID 62963611
N-methyl-2-[(2-methylimidazol-1-yl)methyl]-4-nitroaniline
CID 62208317
3,4-dimethyl-1-[[2-(methylamino)-5-nitrophenyl]methyl]pyrrolidine-2,5-dione
CID 79179379
1-[(2-hydrazinyl-5-nitrophenyl)methyl]-3-propan-2-ylimidazol-2-one
CID 80580461
1-[[2-(methylamino)-5-nitrophenyl]methyl]azepan-2-one
CID 62208169
4,4-dimethyl-2-[[2-(methylamino)-5-nitrophenyl]methyl]-1,1-dioxothiazetidin-3-one
CID 79872255
5,5-dimethyl-3-[[2-(methylamino)-5-nitrophenyl]methyl]imidazolidine-2,4-dione
CID 62208513
N-methyl-4-nitro-2-(propoxymethyl)aniline
CID 62195376
N-methyl-4-nitro-2-(thiomorpholin-4-ylmethyl)aniline
CID 62177535
2-[(4,4-dimethylpiperidin-1-yl)methyl]-N-methyl-4-nitroaniline
CID 62932506
N-methyl-4-nitro-2-[(4-nitroimidazol-1-yl)methyl]aniline
CID 62208516
N-methyl-4-nitro-2-(pentylsulfanylmethyl)aniline
CID 107756459

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(methylamino)-5-nitrophenyl]methyl]-3-propylimidazol-2-one?
The IUPAC name of 1-[[2-(methylamino)-5-nitrophenyl]methyl]-3-propylimidazol-2-one (CID 80580730) is 1-[[2-(methylamino)-5-nitrophenyl]methyl]-3-propylimidazol-2-one.
What is the SMILES notation for 1-[[2-(methylamino)-5-nitrophenyl]methyl]-3-propylimidazol-2-one?
The canonical SMILES for 1-[[2-(methylamino)-5-nitrophenyl]methyl]-3-propylimidazol-2-one is CCCn1ccn(Cc2cc([N+](=O)[O-])ccc2NC)c1=O.
What is the InChIKey of 1-[[2-(methylamino)-5-nitrophenyl]methyl]-3-propylimidazol-2-one?
The InChIKey is XWXAVOHFLICNMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3/c1-3-6-16-7-8-17(14(16)19)10-11-9-12(18(20)21)4-5-13(11)15-2/h4-5,7-9,15H,3,6,10H2,1-2H3.
What are the key properties of 1-[[2-(methylamino)-5-nitrophenyl]methyl]-3-propylimidazol-2-one?
1-[[2-(methylamino)-5-nitrophenyl]methyl]-3-propylimidazol-2-one has a molecular weight of 290.32 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(methylamino)-5-nitrophenyl]methyl]-3-propylimidazol-2-one is sourced from PubChem (CID 80580730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).