ethane;1-(7-nitro-4-pyrrolidin-1-ylphthalazin-1-yl)azetidine-3-carbonitrile

C18H22N6O2 — CID 155582150

IUPACethane;1-(7-nitro-4-pyrrolidin-1-ylphthalazin-1-yl)azetidine-3-carbonitrile
SMILESCC.N#CC1CN(c2nnc(N3CCCC3)c3ccc([N+](=O)[O-])cc23)C1
InChIInChI=1S/C16H16N6O2.C2H6/c17-8-11-9-21(10-11)16-14-7-12(22(23)24)3-4-13(14)15(18-19-16)20-5-1-2-6-20;1-2/h3-4,7,11H,1-2,5-6,9-10H2;1-2H3
InChIKeyLQOREBRURYZXIL-UHFFFAOYSA-N
MW354.41 g/mol
LogP3.12
Rot. Bonds3

About ethane;1-(7-nitro-4-pyrrolidin-1-ylphthalazin-1-yl)azetidine-3-carbonitrile

ethane;1-(7-nitro-4-pyrrolidin-1-ylphthalazin-1-yl)azetidine-3-carbonitrile (PubChem CID 155582150) has the molecular formula C18H22N6O2 and a molecular weight of 354.41 g/mol. Its IUPAC name is ethane;1-(7-nitro-4-pyrrolidin-1-ylphthalazin-1-yl)azetidine-3-carbonitrile.

Molecular Properties

Compound Nameethane;1-(7-nitro-4-pyrrolidin-1-ylphthalazin-1-yl)azetidine-3-carbonitrile
PubChem CID155582150
Molecular FormulaC18H22N6O2
Molecular Weight354.41 g/mol
Exact Mass354.18
IUPAC Nameethane;1-(7-nitro-4-pyrrolidin-1-ylphthalazin-1-yl)azetidine-3-carbonitrile
SMILESCC.N#CC1CN(c2nnc(N3CCCC3)c3ccc([N+](=O)[O-])cc23)C1
InChIInChI=1S/C16H16N6O2.C2H6/c17-8-11-9-21(10-11)16-14-7-12(22(23)24)3-4-13(14)15(18-19-16)20-5-1-2-6-20;1-2/h3-4,7,11H,1-2,5-6,9-10H2;1-2H3
InChIKeyLQOREBRURYZXIL-UHFFFAOYSA-N
XLogP3.12
TPSA99.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(3-aminopyrrolidin-1-yl)-7-nitrophthalazin-1-yl]azetidine-3-carbonitrile
CID 175225936
6-nitro-2,3-di(piperidin-1-yl)quinoxaline
CID 4597717
3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-nitro-1H-indazole
CID 162715701
3-amino-3,3-difluoroprop-1-en-2-ol;6-nitro-1-pyrrolidin-1-ylphthalazine
CID 155582078
2-(4-methyl-1,4-diazepan-1-yl)-5-nitrobenzonitrile
CID 9311454
2-[3-(azepan-1-yl)piperidin-1-yl]-6-nitroquinoline-4-carbonitrile
CID 133454385
5-nitro-2-(4-propylazepan-1-yl)benzonitrile
CID 78985773
1-[2-(bromomethyl)-4-nitrophenyl]-3-methylpiperidine
CID 107079018
2-(2-methoxyphenyl)-6-nitro-4-pyrrolidin-1-ylquinazoline
CID 59213654
azane;ethyl 1-[4-[(3-chloro-4-methoxyphenyl)methyl]-6-nitrophthalazin-1-yl]piperidine-4-carboxylate
CID 174373113
3-(4-methylpiperazin-1-yl)-5-nitro-1H-indazole
CID 10244398
1-(2,4-dinitrophenyl)azepane
CID 2731658

Frequently Asked Questions

What is the IUPAC name of ethane;1-(7-nitro-4-pyrrolidin-1-ylphthalazin-1-yl)azetidine-3-carbonitrile?
The IUPAC name of ethane;1-(7-nitro-4-pyrrolidin-1-ylphthalazin-1-yl)azetidine-3-carbonitrile (CID 155582150) is ethane;1-(7-nitro-4-pyrrolidin-1-ylphthalazin-1-yl)azetidine-3-carbonitrile.
What is the SMILES notation for ethane;1-(7-nitro-4-pyrrolidin-1-ylphthalazin-1-yl)azetidine-3-carbonitrile?
The canonical SMILES for ethane;1-(7-nitro-4-pyrrolidin-1-ylphthalazin-1-yl)azetidine-3-carbonitrile is CC.N#CC1CN(c2nnc(N3CCCC3)c3ccc([N+](=O)[O-])cc23)C1.
What is the InChIKey of ethane;1-(7-nitro-4-pyrrolidin-1-ylphthalazin-1-yl)azetidine-3-carbonitrile?
The InChIKey is LQOREBRURYZXIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O2.C2H6/c17-8-11-9-21(10-11)16-14-7-12(22(23)24)3-4-13(14)15(18-19-16)20-5-1-2-6-20;1-2/h3-4,7,11H,1-2,5-6,9-10H2;1-2H3.
What are the key properties of ethane;1-(7-nitro-4-pyrrolidin-1-ylphthalazin-1-yl)azetidine-3-carbonitrile?
ethane;1-(7-nitro-4-pyrrolidin-1-ylphthalazin-1-yl)azetidine-3-carbonitrile has a molecular weight of 354.41 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(7-nitro-4-pyrrolidin-1-ylphthalazin-1-yl)azetidine-3-carbonitrile is sourced from PubChem (CID 155582150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).