1-[(2-hydrazinyl-5-nitrophenyl)methyl]-3-propan-2-ylimidazol-2-one

C13H17N5O3 — CID 80580461

IUPAC1-[(2-hydrazinyl-5-nitrophenyl)methyl]-3-propan-2-ylimidazol-2-one
SMILESCC(C)n1ccn(Cc2cc([N+](=O)[O-])ccc2NN)c1=O
InChIInChI=1S/C13H17N5O3/c1-9(2)17-6-5-16(13(17)19)8-10-7-11(18(20)21)3-4-12(10)15-14/h3-7,9,15H,8,14H2,1-2H3
InChIKeyCUXVRKYWOBMBTP-UHFFFAOYSA-N
MW291.31 g/mol
LogP1.47
Rot. Bonds5

About 1-[(2-hydrazinyl-5-nitrophenyl)methyl]-3-propan-2-ylimidazol-2-one

1-[(2-hydrazinyl-5-nitrophenyl)methyl]-3-propan-2-ylimidazol-2-one (PubChem CID 80580461) has the molecular formula C13H17N5O3 and a molecular weight of 291.31 g/mol. Its IUPAC name is 1-[(2-hydrazinyl-5-nitrophenyl)methyl]-3-propan-2-ylimidazol-2-one.

Molecular Properties

Compound Name1-[(2-hydrazinyl-5-nitrophenyl)methyl]-3-propan-2-ylimidazol-2-one
PubChem CID80580461
Molecular FormulaC13H17N5O3
Molecular Weight291.31 g/mol
Exact Mass291.13
IUPAC Name1-[(2-hydrazinyl-5-nitrophenyl)methyl]-3-propan-2-ylimidazol-2-one
SMILESCC(C)n1ccn(Cc2cc([N+](=O)[O-])ccc2NN)c1=O
InChIInChI=1S/C13H17N5O3/c1-9(2)17-6-5-16(13(17)19)8-10-7-11(18(20)21)3-4-12(10)15-14/h3-7,9,15H,8,14H2,1-2H3
InChIKeyCUXVRKYWOBMBTP-UHFFFAOYSA-N
XLogP1.47
TPSA108.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', '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

[2-[(2-ethylimidazol-1-yl)methyl]-4-nitrophenyl]hydrazine
CID 62244833
[4-nitro-2-[(4-propan-2-ylpiperidin-1-yl)methyl]phenyl]hydrazine
CID 103502418
1-[[2-(methylamino)-5-nitrophenyl]methyl]-3-propylimidazol-2-one
CID 80580730
1-[(5-chloro-2-nitrophenyl)methyl]-3-propan-2-ylimidazol-2-one
CID 116625210
1-[(2-hydrazinyl-5-nitrophenyl)methyl]-4-propan-2-ylpyrrolidin-2-one
CID 104512782
[2-(azepan-1-ylmethyl)-4-nitrophenyl]hydrazine
CID 62244610
1-[(2-hydrazinyl-5-nitrophenyl)methyl]-3-methylpiperidin-2-one
CID 104680423
3-[(2-hydrazinyl-5-nitrophenyl)methyl]-2,6-dimethylpyrimidin-4-one
CID 63770628
[2-[(2-ethyl-5-methylpyrrolidin-1-yl)methyl]-4-nitrophenyl]hydrazine
CID 83221769
1-[2-(3-nitrophenyl)-2-oxoethyl]-3-propan-2-ylimidazol-2-one
CID 80580193
2-hydrazinyl-N-(2-methylpropyl)-5-nitrobenzenesulfonamide
CID 43325298
4-methyl-1-[[2-(methylamino)-5-nitrophenyl]methyl]pyridin-2-one
CID 62963611

Frequently Asked Questions

What is the IUPAC name of 1-[(2-hydrazinyl-5-nitrophenyl)methyl]-3-propan-2-ylimidazol-2-one?
The IUPAC name of 1-[(2-hydrazinyl-5-nitrophenyl)methyl]-3-propan-2-ylimidazol-2-one (CID 80580461) is 1-[(2-hydrazinyl-5-nitrophenyl)methyl]-3-propan-2-ylimidazol-2-one.
What is the SMILES notation for 1-[(2-hydrazinyl-5-nitrophenyl)methyl]-3-propan-2-ylimidazol-2-one?
The canonical SMILES for 1-[(2-hydrazinyl-5-nitrophenyl)methyl]-3-propan-2-ylimidazol-2-one is CC(C)n1ccn(Cc2cc([N+](=O)[O-])ccc2NN)c1=O.
What is the InChIKey of 1-[(2-hydrazinyl-5-nitrophenyl)methyl]-3-propan-2-ylimidazol-2-one?
The InChIKey is CUXVRKYWOBMBTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O3/c1-9(2)17-6-5-16(13(17)19)8-10-7-11(18(20)21)3-4-12(10)15-14/h3-7,9,15H,8,14H2,1-2H3.
What are the key properties of 1-[(2-hydrazinyl-5-nitrophenyl)methyl]-3-propan-2-ylimidazol-2-one?
1-[(2-hydrazinyl-5-nitrophenyl)methyl]-3-propan-2-ylimidazol-2-one has a molecular weight of 291.31 g/mol, XLogP of 1.47, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-hydrazinyl-5-nitrophenyl)methyl]-3-propan-2-ylimidazol-2-one is sourced from PubChem (CID 80580461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).