N-(2,3-dinitrophenyl)-N-nitronitramide;4-nitrobenzoyl chloride

C13H7ClN6O11 — CID 88763823

IUPACN-(2,3-dinitrophenyl)-N-nitronitramide;4-nitrobenzoyl chloride
SMILESO=C(Cl)c1ccc([N+](=O)[O-])cc1.O=[N+]([O-])c1cccc(N([N+](=O)[O-])[N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C7H4ClNO3.C6H3N5O8/c8-7(10)5-1-3-6(4-2-5)9(11)12;12-8(13)5-3-1-2-4(6(5)9(14)15)7(10(16)17)11(18)19/h1-4H;1-3H
InChIKeyGLIDWHXGXNKGNN-UHFFFAOYSA-N
MW458.68 g/mol
LogP2.67
Rot. Bonds7

About N-(2,3-dinitrophenyl)-N-nitronitramide;4-nitrobenzoyl chloride

N-(2,3-dinitrophenyl)-N-nitronitramide;4-nitrobenzoyl chloride (PubChem CID 88763823) has the molecular formula C13H7ClN6O11 and a molecular weight of 458.68 g/mol. Its IUPAC name is N-(2,3-dinitrophenyl)-N-nitronitramide;4-nitrobenzoyl chloride.

Molecular Properties

Compound NameN-(2,3-dinitrophenyl)-N-nitronitramide;4-nitrobenzoyl chloride
PubChem CID88763823
Molecular FormulaC13H7ClN6O11
Molecular Weight458.68 g/mol
Exact Mass457.99
IUPAC NameN-(2,3-dinitrophenyl)-N-nitronitramide;4-nitrobenzoyl chloride
SMILESO=C(Cl)c1ccc([N+](=O)[O-])cc1.O=[N+]([O-])c1cccc(N([N+](=O)[O-])[N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C7H4ClNO3.C6H3N5O8/c8-7(10)5-1-3-6(4-2-5)9(11)12;12-8(13)5-3-1-2-4(6(5)9(14)15)7(10(16)17)11(18)19/h1-4H;1-3H
InChIKeyGLIDWHXGXNKGNN-UHFFFAOYSA-N
XLogP2.67
TPSA236.01 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.68
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2,3-dinitrophenyl)-N-nitronitramide
CID 54447599
2,4-dinitroaniline;4-nitrobenzoyl chloride
CID 161258688
N-(2,6-dinitrophenyl)-4-nitrobenzamide
CID 3089919
N-chloro-2,3-dinitro-N-phenylaniline
CID 174493195
2-aminobenzoic acid;4-nitrobenzoyl chloride
CID 174961509
hydrazine;1,2,3-trinitrobenzene
CID 174855794
1,2-bis(2,3-dinitrophenyl)ethane-1,2-dione
CID 18546886
2,2,2-trichloro-1-(4-nitrophenyl)ethanone
CID 13050118
potassium;hydride;4-nitrobenzenecarbothioic S-acid
CID 173400716
cesium;hydride;4-nitrobenzoic acid
CID 174438488
2,3-dinitrobenzonitrile;hydrochloride
CID 19591333
1-hydroperoxy-2,3-dinitrobenzene
CID 174901589

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dinitrophenyl)-N-nitronitramide;4-nitrobenzoyl chloride?
The IUPAC name of N-(2,3-dinitrophenyl)-N-nitronitramide;4-nitrobenzoyl chloride (CID 88763823) is N-(2,3-dinitrophenyl)-N-nitronitramide;4-nitrobenzoyl chloride.
What is the SMILES notation for N-(2,3-dinitrophenyl)-N-nitronitramide;4-nitrobenzoyl chloride?
The canonical SMILES for N-(2,3-dinitrophenyl)-N-nitronitramide;4-nitrobenzoyl chloride is O=C(Cl)c1ccc([N+](=O)[O-])cc1.O=[N+]([O-])c1cccc(N([N+](=O)[O-])[N+](=O)[O-])c1[N+](=O)[O-].
What is the InChIKey of N-(2,3-dinitrophenyl)-N-nitronitramide;4-nitrobenzoyl chloride?
The InChIKey is GLIDWHXGXNKGNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4ClNO3.C6H3N5O8/c8-7(10)5-1-3-6(4-2-5)9(11)12;12-8(13)5-3-1-2-4(6(5)9(14)15)7(10(16)17)11(18)19/h1-4H;1-3H.
What are the key properties of N-(2,3-dinitrophenyl)-N-nitronitramide;4-nitrobenzoyl chloride?
N-(2,3-dinitrophenyl)-N-nitronitramide;4-nitrobenzoyl chloride has a molecular weight of 458.68 g/mol, XLogP of 2.67, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dinitrophenyl)-N-nitronitramide;4-nitrobenzoyl chloride is sourced from PubChem (CID 88763823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).