ethane;1-methyl-4-(2-nitrophenyl)-1,4-diazepane

C14H23N3O2 — CID 91421096

IUPACethane;1-methyl-4-(2-nitrophenyl)-1,4-diazepane
SMILESCC.CN1CCCN(c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C12H17N3O2.C2H6/c1-13-7-4-8-14(10-9-13)11-5-2-3-6-12(11)15(16)17;1-2/h2-3,5-6H,4,7-10H2,1H3;1-2H3
InChIKeyRFWMEOGAAKBSMI-UHFFFAOYSA-N
MW265.36 g/mol
LogP2.76
Rot. Bonds2

About ethane;1-methyl-4-(2-nitrophenyl)-1,4-diazepane

ethane;1-methyl-4-(2-nitrophenyl)-1,4-diazepane (PubChem CID 91421096) has the molecular formula C14H23N3O2 and a molecular weight of 265.36 g/mol. Its IUPAC name is ethane;1-methyl-4-(2-nitrophenyl)-1,4-diazepane.

Molecular Properties

Compound Nameethane;1-methyl-4-(2-nitrophenyl)-1,4-diazepane
PubChem CID91421096
Molecular FormulaC14H23N3O2
Molecular Weight265.36 g/mol
Exact Mass265.18
IUPAC Nameethane;1-methyl-4-(2-nitrophenyl)-1,4-diazepane
SMILESCC.CN1CCCN(c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C12H17N3O2.C2H6/c1-13-7-4-8-14(10-9-13)11-5-2-3-6-12(11)15(16)17;1-2/h2-3,5-6H,4,7-10H2,1H3;1-2H3
InChIKeyRFWMEOGAAKBSMI-UHFFFAOYSA-N
XLogP2.76
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

ethane;1-(2-nitrophenyl)piperidine
CID 177332919
1-(4-chloro-2-nitrophenyl)-4-methyl-1,4-diazepane
CID 162442759
N-(4-methylpiperazin-1-yl)-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 9205519
2-(4-methylpiperazin-1-yl)-6-nitrobenzamide
CID 139779623
1-methyl-4-[3-(4-methylpiperazin-1-yl)-4-nitrophenyl]piperazine
CID 2888142
1-(4-fluoro-2-nitro-5-pyrrolidin-1-ylphenyl)-4-methylpiperazine
CID 2929478
2-[4-(2-nitrophenyl)piperazin-1-yl]ethanol;hydrochloride
CID 17384295
ethane;3-(4-methylpiperazin-1-yl)-2-nitroaniline
CID 144667576
1-benzyl-4-(2-nitrophenyl)piperazine
CID 518171
2-[4-(2-nitrophenyl)piperazin-1-yl]propanenitrile
CID 60641587
azetidin-1-yl-[1-(2-nitrophenyl)piperidin-4-yl]methanone
CID 78803930
2-(4-methyl-1,4-diazepan-1-yl)-5-nitrobenzonitrile
CID 9311454

Frequently Asked Questions

What is the IUPAC name of ethane;1-methyl-4-(2-nitrophenyl)-1,4-diazepane?
The IUPAC name of ethane;1-methyl-4-(2-nitrophenyl)-1,4-diazepane (CID 91421096) is ethane;1-methyl-4-(2-nitrophenyl)-1,4-diazepane.
What is the SMILES notation for ethane;1-methyl-4-(2-nitrophenyl)-1,4-diazepane?
The canonical SMILES for ethane;1-methyl-4-(2-nitrophenyl)-1,4-diazepane is CC.CN1CCCN(c2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of ethane;1-methyl-4-(2-nitrophenyl)-1,4-diazepane?
The InChIKey is RFWMEOGAAKBSMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2.C2H6/c1-13-7-4-8-14(10-9-13)11-5-2-3-6-12(11)15(16)17;1-2/h2-3,5-6H,4,7-10H2,1H3;1-2H3.
What are the key properties of ethane;1-methyl-4-(2-nitrophenyl)-1,4-diazepane?
ethane;1-methyl-4-(2-nitrophenyl)-1,4-diazepane has a molecular weight of 265.36 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-methyl-4-(2-nitrophenyl)-1,4-diazepane is sourced from PubChem (CID 91421096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).