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

C16H19ClN4O4 — CID 139678645

IUPACN-[1-(2-chlorobenzoyl)-3-[(5-methyloxolan-3-yl)methyl]imidazolidin-2-ylidene]nitramide
SMILESCC1CC(CN2CCN(C(=O)c3ccccc3Cl)C2=N[N+](=O)[O-])CO1
InChIInChI=1S/C16H19ClN4O4/c1-11-8-12(10-25-11)9-19-6-7-20(16(19)18-21(23)24)15(22)13-4-2-3-5-14(13)17/h2-5,11-12H,6-10H2,1H3
InChIKeyFTFNFXSFORXWOR-UHFFFAOYSA-N
MW366.81 g/mol
LogP2.07
Rot. Bonds4

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

N-[1-(2-chlorobenzoyl)-3-[(5-methyloxolan-3-yl)methyl]imidazolidin-2-ylidene]nitramide (PubChem CID 139678645) has the molecular formula C16H19ClN4O4 and a molecular weight of 366.81 g/mol. Its IUPAC name is N-[1-(2-chlorobenzoyl)-3-[(5-methyloxolan-3-yl)methyl]imidazolidin-2-ylidene]nitramide.

Molecular Properties

Compound NameN-[1-(2-chlorobenzoyl)-3-[(5-methyloxolan-3-yl)methyl]imidazolidin-2-ylidene]nitramide
PubChem CID139678645
Molecular FormulaC16H19ClN4O4
Molecular Weight366.81 g/mol
Exact Mass366.11
IUPAC NameN-[1-(2-chlorobenzoyl)-3-[(5-methyloxolan-3-yl)methyl]imidazolidin-2-ylidene]nitramide
SMILESCC1CC(CN2CCN(C(=O)c3ccccc3Cl)C2=N[N+](=O)[O-])CO1
InChIInChI=1S/C16H19ClN4O4/c1-11-8-12(10-25-11)9-19-6-7-20(16(19)18-21(23)24)15(22)13-4-2-3-5-14(13)17/h2-5,11-12H,6-10H2,1H3
InChIKeyFTFNFXSFORXWOR-UHFFFAOYSA-N
XLogP2.07
TPSA88.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.81
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(2,4-dimethylbenzoyl)-3-[(5-methyloxolan-3-yl)methyl]imidazolidin-2-ylidene]nitramide
CID 139678547
N-[1-(2-chlorobenzoyl)-3-(oxolan-3-ylmethyl)imidazolidin-2-ylidene]nitramide
CID 139678345
(3,4-dichlorophenyl) 3-[(5-methyloxolan-3-yl)methyl]-2-nitroiminoimidazolidine-1-carboxylate
CID 139678386
N-[1-(3,3-dimethylbutanoyl)-3-[(5-methyloxolan-3-yl)methyl]imidazolidin-2-ylidene]nitramide
CID 139678301
(2-nitrophenyl)methyl 3-[(5-methyloxolan-3-yl)methyl]-2-nitroiminoimidazolidine-1-carboxylate
CID 139678306
N-[1-(2,4-dichlorobenzoyl)-3-(oxolan-3-ylmethyl)imidazolidin-2-ylidene]nitramide
CID 139678555
N-[1-[2-(2-bromophenyl)ethenyl]-3-[(5-methyloxolan-3-yl)methyl]imidazolidin-2-ylidene]nitramide
CID 139678560
N-[1-[2-(2-cyanophenyl)ethenyl]-3-[(5-methyloxolan-3-yl)methyl]imidazolidin-2-ylidene]nitramide
CID 139678702
N-[1-(3,4-dimethylbenzoyl)-3-(oxolan-3-ylmethyl)imidazolidin-2-ylidene]nitramide
CID 139678686
2-[chloro(nitro)methylidene]-1-[(5-methyloxolan-3-yl)methyl]imidazolidine
CID 139702950
(2-bromophenyl)methyl 2-nitroimino-3-(oxolan-3-ylmethyl)imidazolidine-1-carboxylate
CID 139678340
2-(2-chlorophenyl)-1-(5-methyloxolan-3-yl)ethanone
CID 114825779

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-chlorobenzoyl)-3-[(5-methyloxolan-3-yl)methyl]imidazolidin-2-ylidene]nitramide?
The IUPAC name of N-[1-(2-chlorobenzoyl)-3-[(5-methyloxolan-3-yl)methyl]imidazolidin-2-ylidene]nitramide (CID 139678645) is N-[1-(2-chlorobenzoyl)-3-[(5-methyloxolan-3-yl)methyl]imidazolidin-2-ylidene]nitramide.
What is the SMILES notation for N-[1-(2-chlorobenzoyl)-3-[(5-methyloxolan-3-yl)methyl]imidazolidin-2-ylidene]nitramide?
The canonical SMILES for N-[1-(2-chlorobenzoyl)-3-[(5-methyloxolan-3-yl)methyl]imidazolidin-2-ylidene]nitramide is CC1CC(CN2CCN(C(=O)c3ccccc3Cl)C2=N[N+](=O)[O-])CO1.
What is the InChIKey of N-[1-(2-chlorobenzoyl)-3-[(5-methyloxolan-3-yl)methyl]imidazolidin-2-ylidene]nitramide?
The InChIKey is FTFNFXSFORXWOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O4/c1-11-8-12(10-25-11)9-19-6-7-20(16(19)18-21(23)24)15(22)13-4-2-3-5-14(13)17/h2-5,11-12H,6-10H2,1H3.
What are the key properties of N-[1-(2-chlorobenzoyl)-3-[(5-methyloxolan-3-yl)methyl]imidazolidin-2-ylidene]nitramide?
N-[1-(2-chlorobenzoyl)-3-[(5-methyloxolan-3-yl)methyl]imidazolidin-2-ylidene]nitramide has a molecular weight of 366.81 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-chlorobenzoyl)-3-[(5-methyloxolan-3-yl)methyl]imidazolidin-2-ylidene]nitramide is sourced from PubChem (CID 139678645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).