[4-(3,5-dinitrobenzoyl)piperazin-1-yl]-(3,5-dinitrophenyl)methanone

C18H14N6O10 — CID 554389

IUPAC[4-(3,5-dinitrobenzoyl)piperazin-1-yl]-(3,5-dinitrophenyl)methanone
SMILESO=C(c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)N1CCN(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C18H14N6O10/c25-17(11-5-13(21(27)28)9-14(6-11)22(29)30)19-1-2-20(4-3-19)18(26)12-7-15(23(31)32)10-16(8-12)24(33)34/h5-10H,1-4H2
InChIKeyKMWYWCKPLAQJCD-UHFFFAOYSA-N
MW474.34 g/mol
LogP1.92
Rot. Bonds6

About [4-(3,5-dinitrobenzoyl)piperazin-1-yl]-(3,5-dinitrophenyl)methanone

[4-(3,5-dinitrobenzoyl)piperazin-1-yl]-(3,5-dinitrophenyl)methanone (PubChem CID 554389) has the molecular formula C18H14N6O10 and a molecular weight of 474.34 g/mol. Its IUPAC name is [4-(3,5-dinitrobenzoyl)piperazin-1-yl]-(3,5-dinitrophenyl)methanone.

Molecular Properties

Compound Name[4-(3,5-dinitrobenzoyl)piperazin-1-yl]-(3,5-dinitrophenyl)methanone
PubChem CID554389
Molecular FormulaC18H14N6O10
Molecular Weight474.34 g/mol
Exact Mass474.08
IUPAC Name[4-(3,5-dinitrobenzoyl)piperazin-1-yl]-(3,5-dinitrophenyl)methanone
SMILESO=C(c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)N1CCN(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C18H14N6O10/c25-17(11-5-13(21(27)28)9-14(6-11)22(29)30)19-1-2-20(4-3-19)18(26)12-7-15(23(31)32)10-16(8-12)24(33)34/h5-10H,1-4H2
InChIKeyKMWYWCKPLAQJCD-UHFFFAOYSA-N
XLogP1.92
TPSA213.18 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.34
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

(3,5-dinitrophenyl)-(4-methylpiperazin-1-yl)methanone;hydrochloride
CID 110168691
(3,5-dinitrophenyl)-(4-ethylpiperazin-1-yl)methanone
CID 159376289
(3,5-dinitrophenyl)-(4-ethylpiperazin-1-yl)methanone;oxalic acid
CID 18590544
1-[4-(3,5-dinitrobenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 87030556
[4-(4-nitrobenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 3092238
3-[4-(3,5-dinitrobenzoyl)piperazin-1-yl]propanenitrile
CID 54788096
(3,5-dinitrophenyl)-(1-sulfanylidene-1,3-thiazolidin-3-yl)methanone
CID 88700625
(3,5-dinitrophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 2496852
[4-(benzenesulfonyl)piperazin-1-yl]-(3,5-dinitrophenyl)methanone
CID 19132990
azetidin-1-yl-[3-nitro-5-(trifluoromethyl)phenyl]methanone
CID 57431439
(3,5-dinitrophenyl)-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone
CID 19572404
aziridin-1-yl-[3,5-bis(aziridine-1-carbonyl)phenyl]methanone
CID 27654

Frequently Asked Questions

What is the IUPAC name of [4-(3,5-dinitrobenzoyl)piperazin-1-yl]-(3,5-dinitrophenyl)methanone?
The IUPAC name of [4-(3,5-dinitrobenzoyl)piperazin-1-yl]-(3,5-dinitrophenyl)methanone (CID 554389) is [4-(3,5-dinitrobenzoyl)piperazin-1-yl]-(3,5-dinitrophenyl)methanone.
What is the SMILES notation for [4-(3,5-dinitrobenzoyl)piperazin-1-yl]-(3,5-dinitrophenyl)methanone?
The canonical SMILES for [4-(3,5-dinitrobenzoyl)piperazin-1-yl]-(3,5-dinitrophenyl)methanone is O=C(c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)N1CCN(C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)CC1.
What is the InChIKey of [4-(3,5-dinitrobenzoyl)piperazin-1-yl]-(3,5-dinitrophenyl)methanone?
The InChIKey is KMWYWCKPLAQJCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N6O10/c25-17(11-5-13(21(27)28)9-14(6-11)22(29)30)19-1-2-20(4-3-19)18(26)12-7-15(23(31)32)10-16(8-12)24(33)34/h5-10H,1-4H2.
What are the key properties of [4-(3,5-dinitrobenzoyl)piperazin-1-yl]-(3,5-dinitrophenyl)methanone?
[4-(3,5-dinitrobenzoyl)piperazin-1-yl]-(3,5-dinitrophenyl)methanone has a molecular weight of 474.34 g/mol, XLogP of 1.92, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,5-dinitrobenzoyl)piperazin-1-yl]-(3,5-dinitrophenyl)methanone is sourced from PubChem (CID 554389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).