N-[1-[2-(2-bromophenyl)ethenyl]-3-[(5-methyloxolan-3-yl)methyl]imidazolidin-2-ylidene]nitramide

C17H21BrN4O3 — CID 139678560

IUPACN-[1-[2-(2-bromophenyl)ethenyl]-3-[(5-methyloxolan-3-yl)methyl]imidazolidin-2-ylidene]nitramide
SMILESCC1CC(CN2CCN(C=Cc3ccccc3Br)C2=N[N+](=O)[O-])CO1
InChIInChI=1S/C17H21BrN4O3/c1-13-10-14(12-25-13)11-21-9-8-20(17(21)19-22(23)24)7-6-15-4-2-3-5-16(15)18/h2-7,13-14H,8-12H2,1H3
InChIKeySPERNSXWTGGRAN-UHFFFAOYSA-N
MW409.28 g/mol
LogP3.01
Rot. Bonds5

About N-[1-[2-(2-bromophenyl)ethenyl]-3-[(5-methyloxolan-3-yl)methyl]imidazolidin-2-ylidene]nitramide

N-[1-[2-(2-bromophenyl)ethenyl]-3-[(5-methyloxolan-3-yl)methyl]imidazolidin-2-ylidene]nitramide (PubChem CID 139678560) has the molecular formula C17H21BrN4O3 and a molecular weight of 409.28 g/mol. Its IUPAC name is N-[1-[2-(2-bromophenyl)ethenyl]-3-[(5-methyloxolan-3-yl)methyl]imidazolidin-2-ylidene]nitramide.

Molecular Properties

Compound NameN-[1-[2-(2-bromophenyl)ethenyl]-3-[(5-methyloxolan-3-yl)methyl]imidazolidin-2-ylidene]nitramide
PubChem CID139678560
Molecular FormulaC17H21BrN4O3
Molecular Weight409.28 g/mol
Exact Mass408.08
IUPAC NameN-[1-[2-(2-bromophenyl)ethenyl]-3-[(5-methyloxolan-3-yl)methyl]imidazolidin-2-ylidene]nitramide
SMILESCC1CC(CN2CCN(C=Cc3ccccc3Br)C2=N[N+](=O)[O-])CO1
InChIInChI=1S/C17H21BrN4O3/c1-13-10-14(12-25-13)11-21-9-8-20(17(21)19-22(23)24)7-6-15-4-2-3-5-16(15)18/h2-7,13-14H,8-12H2,1H3
InChIKeySPERNSXWTGGRAN-UHFFFAOYSA-N
XLogP3.01
TPSA71.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.28
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[1-[2-(2-cyanophenyl)ethenyl]-3-[(5-methyloxolan-3-yl)methyl]imidazolidin-2-ylidene]nitramide
CID 139678702
N-[1-[2-(2-nitrophenyl)ethenyl]-3-(oxolan-3-ylmethyl)imidazolidin-2-ylidene]nitramide
CID 139678759
N-[1-(2-chlorobenzoyl)-3-[(5-methyloxolan-3-yl)methyl]imidazolidin-2-ylidene]nitramide
CID 139678645
N-[1-[2-(2,4-dichlorophenyl)ethenyl]-3-(oxolan-3-ylmethyl)imidazolidin-2-ylidene]nitramide
CID 139678509
N-[1-(3,3-dimethylbutanoyl)-3-[(5-methyloxolan-3-yl)methyl]imidazolidin-2-ylidene]nitramide
CID 139678301
N-[1-[2-(2,4-dimethylphenyl)ethenyl]-3-[(4-methyloxolan-3-yl)methyl]imidazolidin-2-ylidene]nitramide
CID 139678566
(2-nitrophenyl)methyl 3-[(5-methyloxolan-3-yl)methyl]-2-nitroiminoimidazolidine-1-carboxylate
CID 139678306
N-[1-[(4-methyloxolan-3-yl)methyl]-3-[2-(4-methylphenyl)ethenyl]imidazolidin-2-ylidene]nitramide
CID 139678295
N-[1-(2,4-dimethylbenzoyl)-3-[(5-methyloxolan-3-yl)methyl]imidazolidin-2-ylidene]nitramide
CID 139678547
N-[1-[(5,5-dimethyloxolan-3-yl)methyl]-3-[2-(3-ethylphenyl)ethenyl]imidazolidin-2-ylidene]nitramide
CID 139678802
(3,4-dichlorophenyl) 3-[(5-methyloxolan-3-yl)methyl]-2-nitroiminoimidazolidine-1-carboxylate
CID 139678386
2-[dibromo(nitro)methyl]-1-[(5-methyloxolan-3-yl)methyl]-5,6-dihydro-4H-pyrimidine
CID 139702931

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(2-bromophenyl)ethenyl]-3-[(5-methyloxolan-3-yl)methyl]imidazolidin-2-ylidene]nitramide?
The IUPAC name of N-[1-[2-(2-bromophenyl)ethenyl]-3-[(5-methyloxolan-3-yl)methyl]imidazolidin-2-ylidene]nitramide (CID 139678560) is N-[1-[2-(2-bromophenyl)ethenyl]-3-[(5-methyloxolan-3-yl)methyl]imidazolidin-2-ylidene]nitramide.
What is the SMILES notation for N-[1-[2-(2-bromophenyl)ethenyl]-3-[(5-methyloxolan-3-yl)methyl]imidazolidin-2-ylidene]nitramide?
The canonical SMILES for N-[1-[2-(2-bromophenyl)ethenyl]-3-[(5-methyloxolan-3-yl)methyl]imidazolidin-2-ylidene]nitramide is CC1CC(CN2CCN(C=Cc3ccccc3Br)C2=N[N+](=O)[O-])CO1.
What is the InChIKey of N-[1-[2-(2-bromophenyl)ethenyl]-3-[(5-methyloxolan-3-yl)methyl]imidazolidin-2-ylidene]nitramide?
The InChIKey is SPERNSXWTGGRAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN4O3/c1-13-10-14(12-25-13)11-21-9-8-20(17(21)19-22(23)24)7-6-15-4-2-3-5-16(15)18/h2-7,13-14H,8-12H2,1H3.
What are the key properties of N-[1-[2-(2-bromophenyl)ethenyl]-3-[(5-methyloxolan-3-yl)methyl]imidazolidin-2-ylidene]nitramide?
N-[1-[2-(2-bromophenyl)ethenyl]-3-[(5-methyloxolan-3-yl)methyl]imidazolidin-2-ylidene]nitramide has a molecular weight of 409.28 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(2-bromophenyl)ethenyl]-3-[(5-methyloxolan-3-yl)methyl]imidazolidin-2-ylidene]nitramide is sourced from PubChem (CID 139678560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).