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

C16H21N5O4 — CID 139678684

IUPACN-[1-[(5,5-dimethyloxolan-3-yl)methyl]-3-(pyridine-2-carbonyl)imidazolidin-2-ylidene]nitramide
SMILESCC1(C)CC(CN2CCN(C(=O)c3ccccn3)C2=N[N+](=O)[O-])CO1
InChIInChI=1S/C16H21N5O4/c1-16(2)9-12(11-25-16)10-19-7-8-20(15(19)18-21(23)24)14(22)13-5-3-4-6-17-13/h3-6,12H,7-11H2,1-2H3
InChIKeyOHCMSMAMBMEAIF-UHFFFAOYSA-N
MW347.38 g/mol
LogP1.20
Rot. Bonds4

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

N-[1-[(5,5-dimethyloxolan-3-yl)methyl]-3-(pyridine-2-carbonyl)imidazolidin-2-ylidene]nitramide (PubChem CID 139678684) has the molecular formula C16H21N5O4 and a molecular weight of 347.38 g/mol. Its IUPAC name is N-[1-[(5,5-dimethyloxolan-3-yl)methyl]-3-(pyridine-2-carbonyl)imidazolidin-2-ylidene]nitramide.

Molecular Properties

Compound NameN-[1-[(5,5-dimethyloxolan-3-yl)methyl]-3-(pyridine-2-carbonyl)imidazolidin-2-ylidene]nitramide
PubChem CID139678684
Molecular FormulaC16H21N5O4
Molecular Weight347.38 g/mol
Exact Mass347.16
IUPAC NameN-[1-[(5,5-dimethyloxolan-3-yl)methyl]-3-(pyridine-2-carbonyl)imidazolidin-2-ylidene]nitramide
SMILESCC1(C)CC(CN2CCN(C(=O)c3ccccn3)C2=N[N+](=O)[O-])CO1
InChIInChI=1S/C16H21N5O4/c1-16(2)9-12(11-25-16)10-19-7-8-20(15(19)18-21(23)24)14(22)13-5-3-4-6-17-13/h3-6,12H,7-11H2,1-2H3
InChIKeyOHCMSMAMBMEAIF-UHFFFAOYSA-N
XLogP1.20
TPSA101.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 51.20
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

phenyl 3-[(5,5-dimethyloxolan-3-yl)methyl]-2-nitroiminoimidazolidine-1-carboxylate
CID 139678769
N-[1-[(5,5-dimethyloxolan-3-yl)methyl]-3-[2-(3-nitrophenyl)ethenyl]imidazolidin-2-ylidene]nitramide
CID 139678258
pyridin-2-yl-[3-(pyrrolidin-1-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone
CID 134079023
(4-methylphenyl) 3-[(4-methyloxolan-3-yl)methyl]-2-nitroiminoimidazolidine-1-carboxylate
CID 139678475
(4-bromophenyl) 2-nitroimino-3-(oxolan-3-ylmethyl)imidazolidine-1-carboxylate
CID 139678614
[3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decan-8-yl]-pyridin-2-ylmethanone
CID 131650153
[(5R)-3-methyl-6-azabicyclo[3.1.1]heptan-6-yl]-pyridin-2-ylmethanone
CID 176763799
2-[1-(pyridine-2-carbonyl)piperidin-4-yl]acetic acid
CID 79614951
(3S,5S)-5-methyl-4-(pyridine-2-carbonyl)morpholine-3-carboxylic acid
CID 122155565
[(4S)-4-[benzyl(methyl)amino]-1-oxa-9-azaspiro[5.5]undecan-9-yl]-pyridin-2-ylmethanone
CID 164638881
N-[[(7S)-2-(pyridine-2-carbonyl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]methanesulfonamide
CID 124783221
(2-methyl-5-nitro-2,3-dihydroindol-1-yl)-pyridin-2-ylmethanone
CID 56825583

Frequently Asked Questions

What is the IUPAC name of N-[1-[(5,5-dimethyloxolan-3-yl)methyl]-3-(pyridine-2-carbonyl)imidazolidin-2-ylidene]nitramide?
The IUPAC name of N-[1-[(5,5-dimethyloxolan-3-yl)methyl]-3-(pyridine-2-carbonyl)imidazolidin-2-ylidene]nitramide (CID 139678684) is N-[1-[(5,5-dimethyloxolan-3-yl)methyl]-3-(pyridine-2-carbonyl)imidazolidin-2-ylidene]nitramide.
What is the SMILES notation for N-[1-[(5,5-dimethyloxolan-3-yl)methyl]-3-(pyridine-2-carbonyl)imidazolidin-2-ylidene]nitramide?
The canonical SMILES for N-[1-[(5,5-dimethyloxolan-3-yl)methyl]-3-(pyridine-2-carbonyl)imidazolidin-2-ylidene]nitramide is CC1(C)CC(CN2CCN(C(=O)c3ccccn3)C2=N[N+](=O)[O-])CO1.
What is the InChIKey of N-[1-[(5,5-dimethyloxolan-3-yl)methyl]-3-(pyridine-2-carbonyl)imidazolidin-2-ylidene]nitramide?
The InChIKey is OHCMSMAMBMEAIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O4/c1-16(2)9-12(11-25-16)10-19-7-8-20(15(19)18-21(23)24)14(22)13-5-3-4-6-17-13/h3-6,12H,7-11H2,1-2H3.
What are the key properties of N-[1-[(5,5-dimethyloxolan-3-yl)methyl]-3-(pyridine-2-carbonyl)imidazolidin-2-ylidene]nitramide?
N-[1-[(5,5-dimethyloxolan-3-yl)methyl]-3-(pyridine-2-carbonyl)imidazolidin-2-ylidene]nitramide has a molecular weight of 347.38 g/mol, XLogP of 1.20, 4 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-(pyridine-2-carbonyl)imidazolidin-2-ylidene]nitramide is sourced from PubChem (CID 139678684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).