(4-nitrophenyl)-[4-(5-nitro-2-pyridinyl)-1,4-diazepan-1-yl]methanone

C17H17N5O5 — CID 28526442

IUPAC(4-nitrophenyl)-[4-(5-nitro-2-pyridinyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1)N1CCCN(c2ccc([N+](=O)[O-])cn2)CC1
InChIInChI=1S/C17H17N5O5/c23-17(13-2-4-14(5-3-13)21(24)25)20-9-1-8-19(10-11-20)16-7-6-15(12-18-16)22(26)27/h2-7,12H,1,8-11H2
InChIKeySZSMRHMSJYATPQ-UHFFFAOYSA-N
MW371.35 g/mol
LogP2.25
Rot. Bonds4

About (4-nitrophenyl)-[4-(5-nitro-2-pyridinyl)-1,4-diazepan-1-yl]methanone

(4-nitrophenyl)-[4-(5-nitro-2-pyridinyl)-1,4-diazepan-1-yl]methanone (PubChem CID 28526442) has the molecular formula C17H17N5O5 and a molecular weight of 371.35 g/mol. Its IUPAC name is (4-nitrophenyl)-[4-(5-nitro-2-pyridinyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(4-nitrophenyl)-[4-(5-nitro-2-pyridinyl)-1,4-diazepan-1-yl]methanone
PubChem CID28526442
Molecular FormulaC17H17N5O5
Molecular Weight371.35 g/mol
Exact Mass371.12
IUPAC Name(4-nitrophenyl)-[4-(5-nitro-2-pyridinyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1)N1CCCN(c2ccc([N+](=O)[O-])cn2)CC1
InChIInChI=1S/C17H17N5O5/c23-17(13-2-4-14(5-3-13)21(24)25)20-9-1-8-19(10-11-20)16-7-6-15(12-18-16)22(26)27/h2-7,12H,1,8-11H2
InChIKeySZSMRHMSJYATPQ-UHFFFAOYSA-N
XLogP2.25
TPSA122.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.35
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

4-(5-nitro-2-pyridinyl)-1,4-diazepane-1-carboxylic acid
CID 68559517
(2-methylphenyl)-[4-(5-nitro-2-pyridinyl)-1,4-diazepan-1-yl]methanone
CID 28526118
[4-(4-nitrobenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 3092238
(4-nitrophenyl)-[4-(2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122344326
[4-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]piperazin-1-yl]-(4-nitrophenyl)methanone
CID 121053475
trans-(1S,2S)-2-[4-(5-nitro-2-pyridinyl)piperazine-1-carbonyl]cyclobutane-1-carboxylic acid
CID 7189106
2-amino-1-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]propan-1-one
CID 61259070
(4,5-dimethylthiophen-3-yl)-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]methanone
CID 84556493
(5-methylsulfonyl-2-piperidin-1-ylphenyl)-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]methanone
CID 59706463
2-hydroxyethyl 4-(5-nitro-2-pyridinyl)piperazine-1-carboxylate
CID 79342229
[4-[6-(4-ethylpiperazin-4-ium-1-yl)pyridazin-3-yl]piperazin-1-yl]-(4-nitrophenyl)methanone
CID 7292522
6-[4-(4-nitrobenzoyl)piperazin-1-yl]pyridine-2-carbonitrile
CID 122132156

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)-[4-(5-nitro-2-pyridinyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (4-nitrophenyl)-[4-(5-nitro-2-pyridinyl)-1,4-diazepan-1-yl]methanone (CID 28526442) is (4-nitrophenyl)-[4-(5-nitro-2-pyridinyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (4-nitrophenyl)-[4-(5-nitro-2-pyridinyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (4-nitrophenyl)-[4-(5-nitro-2-pyridinyl)-1,4-diazepan-1-yl]methanone is O=C(c1ccc([N+](=O)[O-])cc1)N1CCCN(c2ccc([N+](=O)[O-])cn2)CC1.
What is the InChIKey of (4-nitrophenyl)-[4-(5-nitro-2-pyridinyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is SZSMRHMSJYATPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O5/c23-17(13-2-4-14(5-3-13)21(24)25)20-9-1-8-19(10-11-20)16-7-6-15(12-18-16)22(26)27/h2-7,12H,1,8-11H2.
What are the key properties of (4-nitrophenyl)-[4-(5-nitro-2-pyridinyl)-1,4-diazepan-1-yl]methanone?
(4-nitrophenyl)-[4-(5-nitro-2-pyridinyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 371.35 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)-[4-(5-nitro-2-pyridinyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 28526442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).