(4,4-diamino-3-nitrocyclohexa-2,5-dien-1-yl)-(3-nitrophenyl)methanone

C13H12N4O5 — CID 88610655

IUPAC(4,4-diamino-3-nitrocyclohexa-2,5-dien-1-yl)-(3-nitrophenyl)methanone
SMILESNC1(N)C=CC(C(=O)c2cccc([N+](=O)[O-])c2)C=C1[N+](=O)[O-]
InChIInChI=1S/C13H12N4O5/c14-13(15)5-4-9(7-11(13)17(21)22)12(18)8-2-1-3-10(6-8)16(19)20/h1-7,9H,14-15H2
InChIKeySPCGNXAGLSLQNC-UHFFFAOYSA-N
MW304.26 g/mol
LogP0.74
Rot. Bonds4

About (4,4-diamino-3-nitrocyclohexa-2,5-dien-1-yl)-(3-nitrophenyl)methanone

(4,4-diamino-3-nitrocyclohexa-2,5-dien-1-yl)-(3-nitrophenyl)methanone (PubChem CID 88610655) has the molecular formula C13H12N4O5 and a molecular weight of 304.26 g/mol. Its IUPAC name is (4,4-diamino-3-nitrocyclohexa-2,5-dien-1-yl)-(3-nitrophenyl)methanone.

Molecular Properties

Compound Name(4,4-diamino-3-nitrocyclohexa-2,5-dien-1-yl)-(3-nitrophenyl)methanone
PubChem CID88610655
Molecular FormulaC13H12N4O5
Molecular Weight304.26 g/mol
Exact Mass304.08
IUPAC Name(4,4-diamino-3-nitrocyclohexa-2,5-dien-1-yl)-(3-nitrophenyl)methanone
SMILESNC1(N)C=CC(C(=O)c2cccc([N+](=O)[O-])c2)C=C1[N+](=O)[O-]
InChIInChI=1S/C13H12N4O5/c14-13(15)5-4-9(7-11(13)17(21)22)12(18)8-2-1-3-10(6-8)16(19)20/h1-7,9H,14-15H2
InChIKeySPCGNXAGLSLQNC-UHFFFAOYSA-N
XLogP0.74
TPSA155.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.26
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(3-nitrobenzoyl)cyclopropane-1-carboxylic acid
CID 23458570
(4R,5S)-4-(3-nitrobenzoyl)-5-[(2R,3S)-3-(3-nitrobenzoyl)-4,5-dioxooxolan-2-yl]oxolane-2,3-dione
CID 98552270
3-nitrobenzoyl iodide
CID 87511250
(3-nitrobenzoyl) 3-nitrobenzoate
CID 11001597
(3-nitrophenyl)-(3-phenyloxiran-2-yl)methanone
CID 14468067
benzamide;3-nitrobenzoic acid
CID 139144379
1-(3-nitrophenyl)ethenol
CID 12600881
cycloheptane;1-(3-nitrophenyl)ethanone
CID 142103484
2-chloro-1-(3-nitrophenyl)ethanone
CID 7437
(3-nitrophenyl)-phenylmethanone;thiourea
CID 174541528
3-nitro-N-[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]benzohydrazide
CID 178185836
benzoyl bromide;1,3-dinitrobenzene
CID 174634067

Frequently Asked Questions

What is the IUPAC name of (4,4-diamino-3-nitrocyclohexa-2,5-dien-1-yl)-(3-nitrophenyl)methanone?
The IUPAC name of (4,4-diamino-3-nitrocyclohexa-2,5-dien-1-yl)-(3-nitrophenyl)methanone (CID 88610655) is (4,4-diamino-3-nitrocyclohexa-2,5-dien-1-yl)-(3-nitrophenyl)methanone.
What is the SMILES notation for (4,4-diamino-3-nitrocyclohexa-2,5-dien-1-yl)-(3-nitrophenyl)methanone?
The canonical SMILES for (4,4-diamino-3-nitrocyclohexa-2,5-dien-1-yl)-(3-nitrophenyl)methanone is NC1(N)C=CC(C(=O)c2cccc([N+](=O)[O-])c2)C=C1[N+](=O)[O-].
What is the InChIKey of (4,4-diamino-3-nitrocyclohexa-2,5-dien-1-yl)-(3-nitrophenyl)methanone?
The InChIKey is SPCGNXAGLSLQNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O5/c14-13(15)5-4-9(7-11(13)17(21)22)12(18)8-2-1-3-10(6-8)16(19)20/h1-7,9H,14-15H2.
What are the key properties of (4,4-diamino-3-nitrocyclohexa-2,5-dien-1-yl)-(3-nitrophenyl)methanone?
(4,4-diamino-3-nitrocyclohexa-2,5-dien-1-yl)-(3-nitrophenyl)methanone has a molecular weight of 304.26 g/mol, XLogP of 0.74, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-diamino-3-nitrocyclohexa-2,5-dien-1-yl)-(3-nitrophenyl)methanone is sourced from PubChem (CID 88610655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).