1-(4-chloro-2-nitrophenyl)-4-methyl-1,4-diazepane

C12H16ClN3O2 — CID 162442759

IUPAC1-(4-chloro-2-nitrophenyl)-4-methyl-1,4-diazepane
SMILESCN1CCCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C12H16ClN3O2/c1-14-5-2-6-15(8-7-14)11-4-3-10(13)9-12(11)16(17)18/h3-4,9H,2,5-8H2,1H3
InChIKeyOKYYUALTHSOOPH-UHFFFAOYSA-N
MW269.73 g/mol
LogP2.39
Rot. Bonds2

About 1-(4-chloro-2-nitrophenyl)-4-methyl-1,4-diazepane

1-(4-chloro-2-nitrophenyl)-4-methyl-1,4-diazepane (PubChem CID 162442759) has the molecular formula C12H16ClN3O2 and a molecular weight of 269.73 g/mol. Its IUPAC name is 1-(4-chloro-2-nitrophenyl)-4-methyl-1,4-diazepane.

Molecular Properties

Compound Name1-(4-chloro-2-nitrophenyl)-4-methyl-1,4-diazepane
PubChem CID162442759
Molecular FormulaC12H16ClN3O2
Molecular Weight269.73 g/mol
Exact Mass269.09
IUPAC Name1-(4-chloro-2-nitrophenyl)-4-methyl-1,4-diazepane
SMILESCN1CCCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C12H16ClN3O2/c1-14-5-2-6-15(8-7-14)11-4-3-10(13)9-12(11)16(17)18/h3-4,9H,2,5-8H2,1H3
InChIKeyOKYYUALTHSOOPH-UHFFFAOYSA-N
XLogP2.39
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 52.39
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

1,4-bis(4-chloro-2-nitrophenyl)-1,4-diazepane
CID 3094079
1,4-bis(4-chloro-2-nitrophenyl)piperazine
CID 3930844
1-(4-chloro-2-nitrophenyl)piperidine
CID 160686778
1-(4-chloro-2-nitrophenyl)-4-methylsulfonyl-1,4-diazepane
CID 134038762
1-(4-chloro-2-nitrophenyl)-4-ethylpiperazine
CID 50879402
1-(4-chloro-2-nitrophenyl)-1,4-diazepan-4-ium
CID 5055951
ethane;1-methyl-4-(2-nitrophenyl)-1,4-diazepane
CID 91421096
4-(4-chloro-2-nitrophenyl)thiomorpholine
CID 2798454
1-(4-chloro-2-nitrophenyl)-4-methylazepan-4-ol
CID 107407375
1-[4-(chloromethyl)-2-nitrophenyl]-4-methylpiperazine
CID 28964294
4-chloro-N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-nitrobenzamide
CID 35355020
1-methyl-4-(4-methylsulfonyl-2-nitrophenyl)piperazine
CID 2894867

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-nitrophenyl)-4-methyl-1,4-diazepane?
The IUPAC name of 1-(4-chloro-2-nitrophenyl)-4-methyl-1,4-diazepane (CID 162442759) is 1-(4-chloro-2-nitrophenyl)-4-methyl-1,4-diazepane.
What is the SMILES notation for 1-(4-chloro-2-nitrophenyl)-4-methyl-1,4-diazepane?
The canonical SMILES for 1-(4-chloro-2-nitrophenyl)-4-methyl-1,4-diazepane is CN1CCCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-(4-chloro-2-nitrophenyl)-4-methyl-1,4-diazepane?
The InChIKey is OKYYUALTHSOOPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O2/c1-14-5-2-6-15(8-7-14)11-4-3-10(13)9-12(11)16(17)18/h3-4,9H,2,5-8H2,1H3.
What are the key properties of 1-(4-chloro-2-nitrophenyl)-4-methyl-1,4-diazepane?
1-(4-chloro-2-nitrophenyl)-4-methyl-1,4-diazepane has a molecular weight of 269.73 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-nitrophenyl)-4-methyl-1,4-diazepane is sourced from PubChem (CID 162442759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).