N-[1-[(5,5-dimethyloxolan-3-yl)methyl]-3-[2-(3-nitrophenyl)ethenyl]imidazolidin-2-ylidene]nitramide

C18H23N5O5 — CID 139678258

IUPACN-[1-[(5,5-dimethyloxolan-3-yl)methyl]-3-[2-(3-nitrophenyl)ethenyl]imidazolidin-2-ylidene]nitramide
SMILESCC1(C)CC(CN2CCN(C=Cc3cccc([N+](=O)[O-])c3)C2=N[N+](=O)[O-])CO1
InChIInChI=1S/C18H23N5O5/c1-18(2)11-15(13-28-18)12-21-9-8-20(17(21)19-23(26)27)7-6-14-4-3-5-16(10-14)22(24)25/h3-7,10,15H,8-9,11-13H2,1-2H3
InChIKeySDAKPZLWRLDNCV-UHFFFAOYSA-N
MW389.41 g/mol
LogP2.55
Rot. Bonds6

About N-[1-[(5,5-dimethyloxolan-3-yl)methyl]-3-[2-(3-nitrophenyl)ethenyl]imidazolidin-2-ylidene]nitramide

N-[1-[(5,5-dimethyloxolan-3-yl)methyl]-3-[2-(3-nitrophenyl)ethenyl]imidazolidin-2-ylidene]nitramide (PubChem CID 139678258) has the molecular formula C18H23N5O5 and a molecular weight of 389.41 g/mol. Its IUPAC name is N-[1-[(5,5-dimethyloxolan-3-yl)methyl]-3-[2-(3-nitrophenyl)ethenyl]imidazolidin-2-ylidene]nitramide.

Molecular Properties

Compound NameN-[1-[(5,5-dimethyloxolan-3-yl)methyl]-3-[2-(3-nitrophenyl)ethenyl]imidazolidin-2-ylidene]nitramide
PubChem CID139678258
Molecular FormulaC18H23N5O5
Molecular Weight389.41 g/mol
Exact Mass389.17
IUPAC NameN-[1-[(5,5-dimethyloxolan-3-yl)methyl]-3-[2-(3-nitrophenyl)ethenyl]imidazolidin-2-ylidene]nitramide
SMILESCC1(C)CC(CN2CCN(C=Cc3cccc([N+](=O)[O-])c3)C2=N[N+](=O)[O-])CO1
InChIInChI=1S/C18H23N5O5/c1-18(2)11-15(13-28-18)12-21-9-8-20(17(21)19-23(26)27)7-6-14-4-3-5-16(10-14)22(24)25/h3-7,10,15H,8-9,11-13H2,1-2H3
InChIKeySDAKPZLWRLDNCV-UHFFFAOYSA-N
XLogP2.55
TPSA114.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(5,5-dimethyloxolan-3-yl)methyl]-3-[2-(3-ethylphenyl)ethenyl]imidazolidin-2-ylidene]nitramide
CID 139678802
N-[1-[(4-methyloxolan-3-yl)methyl]-3-[2-(4-methylphenyl)ethenyl]imidazolidin-2-ylidene]nitramide
CID 139678295
phenyl 3-[(5,5-dimethyloxolan-3-yl)methyl]-2-nitroiminoimidazolidine-1-carboxylate
CID 139678769
N-[1-[(5,5-dimethyloxolan-3-yl)methyl]-3-[1-(2-methylpropoxy)propyl]imidazolidin-2-ylidene]nitramide
CID 139678375
1-nitro-3-[2-(3-nitrophenyl)ethenyl]benzene
CID 622998
4,4,5,5-tetramethyl-2-[2-(3-nitrophenyl)ethenyl]-1,3,2-dioxaborolane
CID 85382158
(E)-3-(3-nitrophenyl)prop-2-en-1-amine
CID 19966844
3-(3-nitrophenyl)prop-2-en-1-ol
CID 53401716
1-hex-1-enyl-3-nitrobenzene
CID 54569294
N-[3-(3-nitrophenyl)prop-2-enyl]cyclopropanamine
CID 79347711
1-methyl-2-[(E)-2-(3-nitrophenyl)ethenyl]pyrrole
CID 10036726
3-[(E)-2-(3-nitrophenyl)ethenyl]morpholine
CID 104704037

Frequently Asked Questions

What is the IUPAC name of N-[1-[(5,5-dimethyloxolan-3-yl)methyl]-3-[2-(3-nitrophenyl)ethenyl]imidazolidin-2-ylidene]nitramide?
The IUPAC name of N-[1-[(5,5-dimethyloxolan-3-yl)methyl]-3-[2-(3-nitrophenyl)ethenyl]imidazolidin-2-ylidene]nitramide (CID 139678258) is N-[1-[(5,5-dimethyloxolan-3-yl)methyl]-3-[2-(3-nitrophenyl)ethenyl]imidazolidin-2-ylidene]nitramide.
What is the SMILES notation for N-[1-[(5,5-dimethyloxolan-3-yl)methyl]-3-[2-(3-nitrophenyl)ethenyl]imidazolidin-2-ylidene]nitramide?
The canonical SMILES for N-[1-[(5,5-dimethyloxolan-3-yl)methyl]-3-[2-(3-nitrophenyl)ethenyl]imidazolidin-2-ylidene]nitramide is CC1(C)CC(CN2CCN(C=Cc3cccc([N+](=O)[O-])c3)C2=N[N+](=O)[O-])CO1.
What is the InChIKey of N-[1-[(5,5-dimethyloxolan-3-yl)methyl]-3-[2-(3-nitrophenyl)ethenyl]imidazolidin-2-ylidene]nitramide?
The InChIKey is SDAKPZLWRLDNCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O5/c1-18(2)11-15(13-28-18)12-21-9-8-20(17(21)19-23(26)27)7-6-14-4-3-5-16(10-14)22(24)25/h3-7,10,15H,8-9,11-13H2,1-2H3.
What are the key properties of N-[1-[(5,5-dimethyloxolan-3-yl)methyl]-3-[2-(3-nitrophenyl)ethenyl]imidazolidin-2-ylidene]nitramide?
N-[1-[(5,5-dimethyloxolan-3-yl)methyl]-3-[2-(3-nitrophenyl)ethenyl]imidazolidin-2-ylidene]nitramide has a molecular weight of 389.41 g/mol, XLogP of 2.55, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(5,5-dimethyloxolan-3-yl)methyl]-3-[2-(3-nitrophenyl)ethenyl]imidazolidin-2-ylidene]nitramide is sourced from PubChem (CID 139678258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).