[4-(3-nitrobenzoyl)-1,4-diazepan-1-yl]-(3-nitrophenyl)methanone

C19H18N4O6 — CID 4156222

IUPAC[4-(3-nitrobenzoyl)-1,4-diazepan-1-yl]-(3-nitrophenyl)methanone
SMILESO=C(c1cccc([N+](=O)[O-])c1)N1CCCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C19H18N4O6/c24-18(14-4-1-6-16(12-14)22(26)27)20-8-3-9-21(11-10-20)19(25)15-5-2-7-17(13-15)23(28)29/h1-2,4-7,12-13H,3,8-11H2
InChIKeyURLHZAAHRBYGCY-UHFFFAOYSA-N
MW398.38 g/mol
LogP2.49
Rot. Bonds4

About [4-(3-nitrobenzoyl)-1,4-diazepan-1-yl]-(3-nitrophenyl)methanone

[4-(3-nitrobenzoyl)-1,4-diazepan-1-yl]-(3-nitrophenyl)methanone (PubChem CID 4156222) has the molecular formula C19H18N4O6 and a molecular weight of 398.38 g/mol. Its IUPAC name is [4-(3-nitrobenzoyl)-1,4-diazepan-1-yl]-(3-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-(3-nitrobenzoyl)-1,4-diazepan-1-yl]-(3-nitrophenyl)methanone
PubChem CID4156222
Molecular FormulaC19H18N4O6
Molecular Weight398.38 g/mol
Exact Mass398.12
IUPAC Name[4-(3-nitrobenzoyl)-1,4-diazepan-1-yl]-(3-nitrophenyl)methanone
SMILESO=C(c1cccc([N+](=O)[O-])c1)N1CCCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C19H18N4O6/c24-18(14-4-1-6-16(12-14)22(26)27)20-8-3-9-21(11-10-20)19(25)15-5-2-7-17(13-15)23(28)29/h1-2,4-7,12-13H,3,8-11H2
InChIKeyURLHZAAHRBYGCY-UHFFFAOYSA-N
XLogP2.49
TPSA126.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.38
LogP ≤ 52.49
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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Frequently Asked Questions

What is the IUPAC name of [4-(3-nitrobenzoyl)-1,4-diazepan-1-yl]-(3-nitrophenyl)methanone?
The IUPAC name of [4-(3-nitrobenzoyl)-1,4-diazepan-1-yl]-(3-nitrophenyl)methanone (CID 4156222) is [4-(3-nitrobenzoyl)-1,4-diazepan-1-yl]-(3-nitrophenyl)methanone.
What is the SMILES notation for [4-(3-nitrobenzoyl)-1,4-diazepan-1-yl]-(3-nitrophenyl)methanone?
The canonical SMILES for [4-(3-nitrobenzoyl)-1,4-diazepan-1-yl]-(3-nitrophenyl)methanone is O=C(c1cccc([N+](=O)[O-])c1)N1CCCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of [4-(3-nitrobenzoyl)-1,4-diazepan-1-yl]-(3-nitrophenyl)methanone?
The InChIKey is URLHZAAHRBYGCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O6/c24-18(14-4-1-6-16(12-14)22(26)27)20-8-3-9-21(11-10-20)19(25)15-5-2-7-17(13-15)23(28)29/h1-2,4-7,12-13H,3,8-11H2.
What are the key properties of [4-(3-nitrobenzoyl)-1,4-diazepan-1-yl]-(3-nitrophenyl)methanone?
[4-(3-nitrobenzoyl)-1,4-diazepan-1-yl]-(3-nitrophenyl)methanone has a molecular weight of 398.38 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-nitrobenzoyl)-1,4-diazepan-1-yl]-(3-nitrophenyl)methanone is sourced from PubChem (CID 4156222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).