1-(3-methyl-4-nitrophenyl)-1,4-diazepane

C12H17N3O2 — CID 13007953

IUPAC1-(3-methyl-4-nitrophenyl)-1,4-diazepane
SMILESCc1cc(N2CCCNCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O2/c1-10-9-11(3-4-12(10)15(16)17)14-7-2-5-13-6-8-14/h3-4,9,13H,2,5-8H2,1H3
InChIKeyZXWIRAVMKNGJDH-UHFFFAOYSA-N
MW235.29 g/mol
LogP1.70
Rot. Bonds2

About 1-(3-methyl-4-nitrophenyl)-1,4-diazepane

1-(3-methyl-4-nitrophenyl)-1,4-diazepane (PubChem CID 13007953) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 1-(3-methyl-4-nitrophenyl)-1,4-diazepane.

Molecular Properties

Compound Name1-(3-methyl-4-nitrophenyl)-1,4-diazepane
PubChem CID13007953
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name1-(3-methyl-4-nitrophenyl)-1,4-diazepane
SMILESCc1cc(N2CCCNCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O2/c1-10-9-11(3-4-12(10)15(16)17)14-7-2-5-13-6-8-14/h3-4,9,13H,2,5-8H2,1H3
InChIKeyZXWIRAVMKNGJDH-UHFFFAOYSA-N
XLogP1.70
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

1-(3-methyl-4-nitrophenyl)azepane
CID 23103808
tert-butyl formate;1-(3-methyl-4-nitrophenyl)piperazine
CID 174635518
1-(3-methyl-4-nitrophenyl)-4-phenylpiperazine
CID 165348222
4-(3-methyl-4-nitrophenyl)thiomorpholine
CID 11514222
5-(1,4-diazepan-1-yl)-2-nitro-N-(1-phenylethyl)aniline
CID 58707294
4-(1,4-diazepan-1-yl)-2-methylbenzoic acid
CID 115760457
[1-(3-methyl-4-nitrophenyl)piperidin-4-yl]methanol
CID 47281098
1-(6-methyl-5-nitro-2-pyridinyl)-1,4-diazepane
CID 79021358
1-(3-methyl-4-nitrophenyl)sulfonyl-1,4-diazepane;hydrochloride
CID 119963568
1-(4-chloro-3-nitrophenyl)piperazine
CID 4738747
1-(4-methoxyphenyl)-4-(3-methyl-4-nitrophenyl)piperazine
CID 58723413
ethyl 2-nitro-5-piperazin-1-ylbenzoate
CID 68652562

Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-4-nitrophenyl)-1,4-diazepane?
The IUPAC name of 1-(3-methyl-4-nitrophenyl)-1,4-diazepane (CID 13007953) is 1-(3-methyl-4-nitrophenyl)-1,4-diazepane.
What is the SMILES notation for 1-(3-methyl-4-nitrophenyl)-1,4-diazepane?
The canonical SMILES for 1-(3-methyl-4-nitrophenyl)-1,4-diazepane is Cc1cc(N2CCCNCC2)ccc1[N+](=O)[O-].
What is the InChIKey of 1-(3-methyl-4-nitrophenyl)-1,4-diazepane?
The InChIKey is ZXWIRAVMKNGJDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-10-9-11(3-4-12(10)15(16)17)14-7-2-5-13-6-8-14/h3-4,9,13H,2,5-8H2,1H3.
What are the key properties of 1-(3-methyl-4-nitrophenyl)-1,4-diazepane?
1-(3-methyl-4-nitrophenyl)-1,4-diazepane has a molecular weight of 235.29 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-4-nitrophenyl)-1,4-diazepane is sourced from PubChem (CID 13007953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).