[2-(azepan-1-ylmethyl)-4-nitrophenyl]hydrazine

C13H20N4O2 — CID 62244610

IUPAC[2-(azepan-1-ylmethyl)-4-nitrophenyl]hydrazine
SMILESNNc1ccc([N+](=O)[O-])cc1CN1CCCCCC1
InChIInChI=1S/C13H20N4O2/c14-15-13-6-5-12(17(18)19)9-11(13)10-16-7-3-1-2-4-8-16/h5-6,9,15H,1-4,7-8,10,14H2
InChIKeyURRNTALFLIIFGI-UHFFFAOYSA-N
MW264.33 g/mol
LogP2.26
Rot. Bonds4

About [2-(azepan-1-ylmethyl)-4-nitrophenyl]hydrazine

[2-(azepan-1-ylmethyl)-4-nitrophenyl]hydrazine (PubChem CID 62244610) has the molecular formula C13H20N4O2 and a molecular weight of 264.33 g/mol. Its IUPAC name is [2-(azepan-1-ylmethyl)-4-nitrophenyl]hydrazine.

Molecular Properties

Compound Name[2-(azepan-1-ylmethyl)-4-nitrophenyl]hydrazine
PubChem CID62244610
Molecular FormulaC13H20N4O2
Molecular Weight264.33 g/mol
Exact Mass264.16
IUPAC Name[2-(azepan-1-ylmethyl)-4-nitrophenyl]hydrazine
SMILESNNc1ccc([N+](=O)[O-])cc1CN1CCCCCC1
InChIInChI=1S/C13H20N4O2/c14-15-13-6-5-12(17(18)19)9-11(13)10-16-7-3-1-2-4-8-16/h5-6,9,15H,1-4,7-8,10,14H2
InChIKeyURRNTALFLIIFGI-UHFFFAOYSA-N
XLogP2.26
TPSA84.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(4,4-dimethylazepan-1-yl)methyl]-4-nitrophenyl]hydrazine
CID 65281765
[4-nitro-2-[(4-propan-2-ylpiperidin-1-yl)methyl]phenyl]hydrazine
CID 103502418
4-[(2-hydrazinyl-5-nitrophenyl)methyl]piperazin-2-one
CID 62246881
1-[(2-chloro-5-nitrophenyl)methyl]piperidine
CID 43350269
1-[(2-hydrazinyl-5-nitrophenyl)methyl]-N,N,4-trimethylpyrrolidin-3-amine
CID 81465341
1-[(2-hydrazinyl-5-nitrophenyl)methyl]-3-methylpiperidin-2-one
CID 104680423
N-ethyl-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-4-nitroaniline
CID 62184650
[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)-4-nitrophenyl]hydrazine
CID 62245888
N-methyl-4-nitro-2-(thiomorpholin-4-ylmethyl)aniline
CID 62177535
2-[(4,4-dimethylpiperidin-1-yl)methyl]-N-methyl-4-nitroaniline
CID 62932506
1-[(5-nitro-2-phenylphenyl)methyl]pyrrolidine
CID 101448759
4-nitro-2,6-bis(pyrrolidin-1-ylmethyl)phenol
CID 14293697

Frequently Asked Questions

What is the IUPAC name of [2-(azepan-1-ylmethyl)-4-nitrophenyl]hydrazine?
The IUPAC name of [2-(azepan-1-ylmethyl)-4-nitrophenyl]hydrazine (CID 62244610) is [2-(azepan-1-ylmethyl)-4-nitrophenyl]hydrazine.
What is the SMILES notation for [2-(azepan-1-ylmethyl)-4-nitrophenyl]hydrazine?
The canonical SMILES for [2-(azepan-1-ylmethyl)-4-nitrophenyl]hydrazine is NNc1ccc([N+](=O)[O-])cc1CN1CCCCCC1.
What is the InChIKey of [2-(azepan-1-ylmethyl)-4-nitrophenyl]hydrazine?
The InChIKey is URRNTALFLIIFGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O2/c14-15-13-6-5-12(17(18)19)9-11(13)10-16-7-3-1-2-4-8-16/h5-6,9,15H,1-4,7-8,10,14H2.
What are the key properties of [2-(azepan-1-ylmethyl)-4-nitrophenyl]hydrazine?
[2-(azepan-1-ylmethyl)-4-nitrophenyl]hydrazine has a molecular weight of 264.33 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(azepan-1-ylmethyl)-4-nitrophenyl]hydrazine is sourced from PubChem (CID 62244610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).