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

C17H16Cl2N4O4 — CID 3094079

IUPAC1,4-bis(4-chloro-2-nitrophenyl)-1,4-diazepane
SMILESO=[N+]([O-])c1cc(Cl)ccc1N1CCCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H16Cl2N4O4/c18-12-2-4-14(16(10-12)22(24)25)20-6-1-7-21(9-8-20)15-5-3-13(19)11-17(15)23(26)27/h2-5,10-11H,1,6-9H2
InChIKeyAHBHFIPREALAPI-UHFFFAOYSA-N
MW411.25 g/mol
LogP4.53
Rot. Bonds4

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

1,4-bis(4-chloro-2-nitrophenyl)-1,4-diazepane (PubChem CID 3094079) has the molecular formula C17H16Cl2N4O4 and a molecular weight of 411.25 g/mol. Its IUPAC name is 1,4-bis(4-chloro-2-nitrophenyl)-1,4-diazepane.

Molecular Properties

Compound Name1,4-bis(4-chloro-2-nitrophenyl)-1,4-diazepane
PubChem CID3094079
Molecular FormulaC17H16Cl2N4O4
Molecular Weight411.25 g/mol
Exact Mass410.05
IUPAC Name1,4-bis(4-chloro-2-nitrophenyl)-1,4-diazepane
SMILESO=[N+]([O-])c1cc(Cl)ccc1N1CCCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H16Cl2N4O4/c18-12-2-4-14(16(10-12)22(24)25)20-6-1-7-21(9-8-20)15-5-3-13(19)11-17(15)23(26)27/h2-5,10-11H,1,6-9H2
InChIKeyAHBHFIPREALAPI-UHFFFAOYSA-N
XLogP4.53
TPSA92.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.25
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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)piperazine
CID 3930844
1-(4-chloro-2-nitrophenyl)piperidine
CID 160686778
1-(4-chloro-2-nitrophenyl)-4-methyl-1,4-diazepane
CID 162442759
1-(4-chloro-2-nitrophenyl)-4-methylsulfonyl-1,4-diazepane
CID 134038762
1-(4-chloro-2-nitrophenyl)-1,4-diazepan-4-ium
CID 5055951
4-(4-chloro-2-nitrophenyl)thiomorpholine
CID 2798454
1-(4-chloro-2-nitrophenyl)-4-ethylpiperazine
CID 50879402
1-(4-chloro-2-nitrophenyl)-4-(4-chlorophenyl)sulfonylpiperazine
CID 2885451
1-(4-chloro-2-nitrophenyl)-4-methylazepan-4-ol
CID 107407375
1-(4-chloro-2-nitrophenyl)piperidine-4-carboxylic acid
CID 19624576
1-(4-chloro-2-nitrophenyl)-4-cyclohexyloxypiperidine
CID 133278276
(4-chlorophenyl)-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone
CID 2898402

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(4-chloro-2-nitrophenyl)-1,4-diazepane?
The IUPAC name of 1,4-bis(4-chloro-2-nitrophenyl)-1,4-diazepane (CID 3094079) is 1,4-bis(4-chloro-2-nitrophenyl)-1,4-diazepane.
What is the SMILES notation for 1,4-bis(4-chloro-2-nitrophenyl)-1,4-diazepane?
The canonical SMILES for 1,4-bis(4-chloro-2-nitrophenyl)-1,4-diazepane is O=[N+]([O-])c1cc(Cl)ccc1N1CCCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 1,4-bis(4-chloro-2-nitrophenyl)-1,4-diazepane?
The InChIKey is AHBHFIPREALAPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2N4O4/c18-12-2-4-14(16(10-12)22(24)25)20-6-1-7-21(9-8-20)15-5-3-13(19)11-17(15)23(26)27/h2-5,10-11H,1,6-9H2.
What are the key properties of 1,4-bis(4-chloro-2-nitrophenyl)-1,4-diazepane?
1,4-bis(4-chloro-2-nitrophenyl)-1,4-diazepane has a molecular weight of 411.25 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(4-chloro-2-nitrophenyl)-1,4-diazepane is sourced from PubChem (CID 3094079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).