(2-nitrophenyl)methyl 3-[(5-methyloxolan-3-yl)methyl]-2-nitroiminoimidazolidine-1-carboxylate

C17H21N5O7 — CID 139678306

IUPAC(2-nitrophenyl)methyl 3-[(5-methyloxolan-3-yl)methyl]-2-nitroiminoimidazolidine-1-carboxylate
SMILESCC1CC(CN2CCN(C(=O)OCc3ccccc3[N+](=O)[O-])C2=N[N+](=O)[O-])CO1
InChIInChI=1S/C17H21N5O7/c1-12-8-13(10-28-12)9-19-6-7-20(16(19)18-22(26)27)17(23)29-11-14-4-2-3-5-15(14)21(24)25/h2-5,12-13H,6-11H2,1H3
InChIKeyDODDTFZYKPLBGS-UHFFFAOYSA-N
MW407.38 g/mol
LogP1.82
Rot. Bonds6

About (2-nitrophenyl)methyl 3-[(5-methyloxolan-3-yl)methyl]-2-nitroiminoimidazolidine-1-carboxylate

(2-nitrophenyl)methyl 3-[(5-methyloxolan-3-yl)methyl]-2-nitroiminoimidazolidine-1-carboxylate (PubChem CID 139678306) has the molecular formula C17H21N5O7 and a molecular weight of 407.38 g/mol. Its IUPAC name is (2-nitrophenyl)methyl 3-[(5-methyloxolan-3-yl)methyl]-2-nitroiminoimidazolidine-1-carboxylate.

Molecular Properties

Compound Name(2-nitrophenyl)methyl 3-[(5-methyloxolan-3-yl)methyl]-2-nitroiminoimidazolidine-1-carboxylate
PubChem CID139678306
Molecular FormulaC17H21N5O7
Molecular Weight407.38 g/mol
Exact Mass407.14
IUPAC Name(2-nitrophenyl)methyl 3-[(5-methyloxolan-3-yl)methyl]-2-nitroiminoimidazolidine-1-carboxylate
SMILESCC1CC(CN2CCN(C(=O)OCc3ccccc3[N+](=O)[O-])C2=N[N+](=O)[O-])CO1
InChIInChI=1S/C17H21N5O7/c1-12-8-13(10-28-12)9-19-6-7-20(16(19)18-22(26)27)17(23)29-11-14-4-2-3-5-15(14)21(24)25/h2-5,12-13H,6-11H2,1H3
InChIKeyDODDTFZYKPLBGS-UHFFFAOYSA-N
XLogP1.82
TPSA140.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.38
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

(2-bromophenyl)methyl 2-nitroimino-3-(oxolan-3-ylmethyl)imidazolidine-1-carboxylate
CID 139678340
N-[1-(3,3-dimethylbutanoyl)-3-[(5-methyloxolan-3-yl)methyl]imidazolidin-2-ylidene]nitramide
CID 139678301
(2-ethylphenyl) 2-nitroimino-3-(oxolan-3-ylmethyl)imidazolidine-1-carboxylate
CID 139678817
bis[(2-nitrophenyl)methyl] piperazine-1,4-dicarboxylate
CID 87193432
N-[1-[2-(2-cyanophenyl)ethenyl]-3-[(5-methyloxolan-3-yl)methyl]imidazolidin-2-ylidene]nitramide
CID 139678702
N-[1-(2-chlorobenzoyl)-3-(oxolan-3-ylmethyl)imidazolidin-2-ylidene]nitramide
CID 139678345
1-(5-methyloxolan-3-yl)-2-(2-nitrophenyl)ethanol
CID 114822901
(2-nitrophenyl)methyl 2,2-dihydroxyacetate
CID 70483540
(2-nitrophenyl)methyl carbamate
CID 21490181
4-O-benzhydryl 3-O-[(2-nitrophenyl)methyl] (4R)-1,3-thiazolidine-3,4-dicarboxylate
CID 92524414
N-[1-[2-(2-nitrophenyl)ethenyl]-3-(oxolan-3-ylmethyl)imidazolidin-2-ylidene]nitramide
CID 139678759
4-[1-chloro-2-(2-nitrophenyl)ethyl]-2-methyloxolane
CID 114822953

Frequently Asked Questions

What is the IUPAC name of (2-nitrophenyl)methyl 3-[(5-methyloxolan-3-yl)methyl]-2-nitroiminoimidazolidine-1-carboxylate?
The IUPAC name of (2-nitrophenyl)methyl 3-[(5-methyloxolan-3-yl)methyl]-2-nitroiminoimidazolidine-1-carboxylate (CID 139678306) is (2-nitrophenyl)methyl 3-[(5-methyloxolan-3-yl)methyl]-2-nitroiminoimidazolidine-1-carboxylate.
What is the SMILES notation for (2-nitrophenyl)methyl 3-[(5-methyloxolan-3-yl)methyl]-2-nitroiminoimidazolidine-1-carboxylate?
The canonical SMILES for (2-nitrophenyl)methyl 3-[(5-methyloxolan-3-yl)methyl]-2-nitroiminoimidazolidine-1-carboxylate is CC1CC(CN2CCN(C(=O)OCc3ccccc3[N+](=O)[O-])C2=N[N+](=O)[O-])CO1.
What is the InChIKey of (2-nitrophenyl)methyl 3-[(5-methyloxolan-3-yl)methyl]-2-nitroiminoimidazolidine-1-carboxylate?
The InChIKey is DODDTFZYKPLBGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O7/c1-12-8-13(10-28-12)9-19-6-7-20(16(19)18-22(26)27)17(23)29-11-14-4-2-3-5-15(14)21(24)25/h2-5,12-13H,6-11H2,1H3.
What are the key properties of (2-nitrophenyl)methyl 3-[(5-methyloxolan-3-yl)methyl]-2-nitroiminoimidazolidine-1-carboxylate?
(2-nitrophenyl)methyl 3-[(5-methyloxolan-3-yl)methyl]-2-nitroiminoimidazolidine-1-carboxylate has a molecular weight of 407.38 g/mol, XLogP of 1.82, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nitrophenyl)methyl 3-[(5-methyloxolan-3-yl)methyl]-2-nitroiminoimidazolidine-1-carboxylate is sourced from PubChem (CID 139678306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).