[2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-6-nitrophenyl]hydrazine

C14H22N4O2S — CID 107459272

IUPAC[2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-6-nitrophenyl]hydrazine
SMILESCC1(C)CCN(Cc2cccc([N+](=O)[O-])c2NN)CCS1
InChIInChI=1S/C14H22N4O2S/c1-14(2)6-7-17(8-9-21-14)10-11-4-3-5-12(18(19)20)13(11)16-15/h3-5,16H,6-10,15H2,1-2H3
InChIKeyIZSFIGFNZUPUIH-UHFFFAOYSA-N
MW310.42 g/mol
LogP2.60
Rot. Bonds4

About [2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-6-nitrophenyl]hydrazine

[2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-6-nitrophenyl]hydrazine (PubChem CID 107459272) has the molecular formula C14H22N4O2S and a molecular weight of 310.42 g/mol. Its IUPAC name is [2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-6-nitrophenyl]hydrazine.

Molecular Properties

Compound Name[2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-6-nitrophenyl]hydrazine
PubChem CID107459272
Molecular FormulaC14H22N4O2S
Molecular Weight310.42 g/mol
Exact Mass310.15
IUPAC Name[2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-6-nitrophenyl]hydrazine
SMILESCC1(C)CCN(Cc2cccc([N+](=O)[O-])c2NN)CCS1
InChIInChI=1S/C14H22N4O2S/c1-14(2)6-7-17(8-9-21-14)10-11-4-3-5-12(18(19)20)13(11)16-15/h3-5,16H,6-10,15H2,1-2H3
InChIKeyIZSFIGFNZUPUIH-UHFFFAOYSA-N
XLogP2.60
TPSA84.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[(4-ethyl-4-methylpiperidin-1-yl)methyl]-6-nitrophenyl]hydrazine
CID 107353045
[2-[(4-ethylpiperidin-1-yl)methyl]-6-nitrophenyl]hydrazine
CID 107352957
[2-nitro-6-[(4-propan-2-ylpiperidin-1-yl)methyl]phenyl]hydrazine
CID 107353157
[2-[(3-methoxy-3-methylpiperidin-1-yl)methyl]-6-nitrophenyl]hydrazine
CID 107395035
2-nitro-N-propyl-6-(thiomorpholin-4-ylmethyl)aniline
CID 107350638
4-[(2-hydrazinyl-3-nitrophenyl)methyl]piperazin-2-one
CID 107352999
2-[(3,3-dimethylpyrrolidin-1-yl)methyl]-N-ethyl-6-nitroaniline
CID 107351459
4,4-dimethyl-1-[(2-nitrophenyl)methyl]piperidine
CID 174618434
[2-nitro-6-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)phenyl]hydrazine
CID 107353090
1-[(2-hydrazinyl-3-nitrophenyl)methyl]-3,4-dimethylpyrrolidine-2,5-dione
CID 107353246
4-methyl-1-[(2-nitrophenyl)methyl]piperidin-4-ol
CID 80702501
4-methyl-1-[(2-methyl-3-nitrophenyl)methyl]piperidine-4-carbonitrile
CID 103994058

Frequently Asked Questions

What is the IUPAC name of [2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-6-nitrophenyl]hydrazine?
The IUPAC name of [2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-6-nitrophenyl]hydrazine (CID 107459272) is [2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-6-nitrophenyl]hydrazine.
What is the SMILES notation for [2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-6-nitrophenyl]hydrazine?
The canonical SMILES for [2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-6-nitrophenyl]hydrazine is CC1(C)CCN(Cc2cccc([N+](=O)[O-])c2NN)CCS1.
What is the InChIKey of [2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-6-nitrophenyl]hydrazine?
The InChIKey is IZSFIGFNZUPUIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O2S/c1-14(2)6-7-17(8-9-21-14)10-11-4-3-5-12(18(19)20)13(11)16-15/h3-5,16H,6-10,15H2,1-2H3.
What are the key properties of [2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-6-nitrophenyl]hydrazine?
[2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-6-nitrophenyl]hydrazine has a molecular weight of 310.42 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-6-nitrophenyl]hydrazine is sourced from PubChem (CID 107459272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).