1,4-diazepan-1-yl-(5-methoxy-2-nitrophenyl)methanone

C13H17N3O4 — CID 119414786

IUPAC1,4-diazepan-1-yl-(5-methoxy-2-nitrophenyl)methanone
SMILESCOc1ccc([N+](=O)[O-])c(C(=O)N2CCCNCC2)c1
InChIInChI=1S/C13H17N3O4/c1-20-10-3-4-12(16(18)19)11(9-10)13(17)15-7-2-5-14-6-8-15/h3-4,9,14H,2,5-8H2,1H3
InChIKeyVWVYWNJAINYYKV-UHFFFAOYSA-N
MW279.30 g/mol
LogP1.04
Rot. Bonds3

About 1,4-diazepan-1-yl-(5-methoxy-2-nitrophenyl)methanone

1,4-diazepan-1-yl-(5-methoxy-2-nitrophenyl)methanone (PubChem CID 119414786) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 1,4-diazepan-1-yl-(5-methoxy-2-nitrophenyl)methanone.

Molecular Properties

Compound Name1,4-diazepan-1-yl-(5-methoxy-2-nitrophenyl)methanone
PubChem CID119414786
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name1,4-diazepan-1-yl-(5-methoxy-2-nitrophenyl)methanone
SMILESCOc1ccc([N+](=O)[O-])c(C(=O)N2CCCNCC2)c1
InChIInChI=1S/C13H17N3O4/c1-20-10-3-4-12(16(18)19)11(9-10)13(17)15-7-2-5-14-6-8-15/h3-4,9,14H,2,5-8H2,1H3
InChIKeyVWVYWNJAINYYKV-UHFFFAOYSA-N
XLogP1.04
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

[2-nitro-5-(2,2,2-trifluoroethoxy)phenyl]-piperazin-1-ylmethanone;hydrochloride
CID 119401203
(5-chloro-2-nitrophenyl)-piperazin-1-ylmethanone
CID 43088523
2-[1-(5-methoxy-2-nitrobenzoyl)piperidin-4-yl]acetic acid
CID 119178398
(2,5-dimethoxyphenyl)-piperazin-1-ylmethanone;hydrochloride
CID 119401629
1-(5-methoxy-2-nitrobenzoyl)-4-phenylpiperidine-4-carboxylic acid
CID 75428742
[3-(1-aminoethyl)piperidin-1-yl]-(5-methoxy-2-nitrophenyl)methanone;hydrochloride
CID 119593304
(2-amino-3-nitrophenyl)-(1,4-diazepan-1-yl)methanone
CID 119415708
1,4-diazepan-1-yl-[2-fluoro-4-(4-methoxyphenyl)phenyl]methanone
CID 119417023
3-fluoro-1-(5-methoxy-2-nitrobenzoyl)pyrrolidine-3-carboxylic acid
CID 119258913
azepan-1-yl-(5-hydroxy-2-nitrophenyl)methanone
CID 102740374
(5-methyl-2-nitrophenyl)-pyrrolidin-1-ylmethanone
CID 65463039
(2-nitrophenyl)-piperazin-1-ylmethanone;piperazine
CID 174837455

Frequently Asked Questions

What is the IUPAC name of 1,4-diazepan-1-yl-(5-methoxy-2-nitrophenyl)methanone?
The IUPAC name of 1,4-diazepan-1-yl-(5-methoxy-2-nitrophenyl)methanone (CID 119414786) is 1,4-diazepan-1-yl-(5-methoxy-2-nitrophenyl)methanone.
What is the SMILES notation for 1,4-diazepan-1-yl-(5-methoxy-2-nitrophenyl)methanone?
The canonical SMILES for 1,4-diazepan-1-yl-(5-methoxy-2-nitrophenyl)methanone is COc1ccc([N+](=O)[O-])c(C(=O)N2CCCNCC2)c1.
What is the InChIKey of 1,4-diazepan-1-yl-(5-methoxy-2-nitrophenyl)methanone?
The InChIKey is VWVYWNJAINYYKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-20-10-3-4-12(16(18)19)11(9-10)13(17)15-7-2-5-14-6-8-15/h3-4,9,14H,2,5-8H2,1H3.
What are the key properties of 1,4-diazepan-1-yl-(5-methoxy-2-nitrophenyl)methanone?
1,4-diazepan-1-yl-(5-methoxy-2-nitrophenyl)methanone has a molecular weight of 279.30 g/mol, XLogP of 1.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazepan-1-yl-(5-methoxy-2-nitrophenyl)methanone is sourced from PubChem (CID 119414786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).