1-[4-(3,5-dinitrobenzoyl)-1,4-diazepan-1-yl]propan-1-one

C15H18N4O6 — CID 87030556

IUPAC1-[4-(3,5-dinitrobenzoyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCCC(=O)N1CCCN(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C15H18N4O6/c1-2-14(20)16-4-3-5-17(7-6-16)15(21)11-8-12(18(22)23)10-13(9-11)19(24)25/h8-10H,2-7H2,1H3
InChIKeyYWSWOFCCTBIOPH-UHFFFAOYSA-N
MW350.33 g/mol
LogP1.59
Rot. Bonds4

About 1-[4-(3,5-dinitrobenzoyl)-1,4-diazepan-1-yl]propan-1-one

1-[4-(3,5-dinitrobenzoyl)-1,4-diazepan-1-yl]propan-1-one (PubChem CID 87030556) has the molecular formula C15H18N4O6 and a molecular weight of 350.33 g/mol. Its IUPAC name is 1-[4-(3,5-dinitrobenzoyl)-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-(3,5-dinitrobenzoyl)-1,4-diazepan-1-yl]propan-1-one
PubChem CID87030556
Molecular FormulaC15H18N4O6
Molecular Weight350.33 g/mol
Exact Mass350.12
IUPAC Name1-[4-(3,5-dinitrobenzoyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCCC(=O)N1CCCN(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C15H18N4O6/c1-2-14(20)16-4-3-5-17(7-6-16)15(21)11-8-12(18(22)23)10-13(9-11)19(24)25/h8-10H,2-7H2,1H3
InChIKeyYWSWOFCCTBIOPH-UHFFFAOYSA-N
XLogP1.59
TPSA126.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.33
LogP ≤ 51.59
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

[4-(3,5-dinitrobenzoyl)piperazin-1-yl]-(3,5-dinitrophenyl)methanone
CID 554389
(3,5-dinitrophenyl)-(4-ethylpiperazin-1-yl)methanone
CID 159376289
1-[4-(3,5-diaminobenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 61140461
(3,5-dinitrophenyl)-(4-methylpiperazin-1-yl)methanone;hydrochloride
CID 110168691
(3,5-dinitrophenyl)-(4-ethylpiperazin-1-yl)methanone;oxalic acid
CID 18590544
azetidin-1-yl-[3-nitro-5-(trifluoromethyl)phenyl]methanone
CID 57431439
(3-ethenyl-5-nitrophenyl)-(4-ethylpiperazin-1-yl)methanone
CID 171662748
1-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]propan-1-one
CID 32823717
3-[4-(3,5-dinitrobenzoyl)piperazin-1-yl]propanenitrile
CID 54788096
1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(3,5-dinitrophenyl)methanone
CID 49223162
(3,5-dinitrophenyl)-[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone
CID 121031744
1-[4-(2,4,5-trimethylbenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 110805793

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,5-dinitrobenzoyl)-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 1-[4-(3,5-dinitrobenzoyl)-1,4-diazepan-1-yl]propan-1-one (CID 87030556) is 1-[4-(3,5-dinitrobenzoyl)-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-(3,5-dinitrobenzoyl)-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 1-[4-(3,5-dinitrobenzoyl)-1,4-diazepan-1-yl]propan-1-one is CCC(=O)N1CCCN(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)CC1.
What is the InChIKey of 1-[4-(3,5-dinitrobenzoyl)-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is YWSWOFCCTBIOPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O6/c1-2-14(20)16-4-3-5-17(7-6-16)15(21)11-8-12(18(22)23)10-13(9-11)19(24)25/h8-10H,2-7H2,1H3.
What are the key properties of 1-[4-(3,5-dinitrobenzoyl)-1,4-diazepan-1-yl]propan-1-one?
1-[4-(3,5-dinitrobenzoyl)-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 350.33 g/mol, XLogP of 1.59, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,5-dinitrobenzoyl)-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 87030556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).