2-bromo-3,5-dinitrobenzoic acid;ethane

C9H9BrN2O6 — CID 143639800

IUPAC2-bromo-3,5-dinitrobenzoic acid;ethane
SMILESCC.O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1Br
InChIInChI=1S/C7H3BrN2O6.C2H6/c8-6-4(7(11)12)1-3(9(13)14)2-5(6)10(15)16;1-2/h1-2H,(H,11,12);1-2H3
InChIKeyOGKOBGMFPOGBSZ-UHFFFAOYSA-N
MW321.08 g/mol
LogP2.99
Rot. Bonds3

About 2-bromo-3,5-dinitrobenzoic acid;ethane

2-bromo-3,5-dinitrobenzoic acid;ethane (PubChem CID 143639800) has the molecular formula C9H9BrN2O6 and a molecular weight of 321.08 g/mol. Its IUPAC name is 2-bromo-3,5-dinitrobenzoic acid;ethane.

Molecular Properties

Compound Name2-bromo-3,5-dinitrobenzoic acid;ethane
PubChem CID143639800
Molecular FormulaC9H9BrN2O6
Molecular Weight321.08 g/mol
Exact Mass319.96
IUPAC Name2-bromo-3,5-dinitrobenzoic acid;ethane
SMILESCC.O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1Br
InChIInChI=1S/C7H3BrN2O6.C2H6/c8-6-4(7(11)12)1-3(9(13)14)2-5(6)10(15)16;1-2/h1-2H,(H,11,12);1-2H3
InChIKeyOGKOBGMFPOGBSZ-UHFFFAOYSA-N
XLogP2.99
TPSA123.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.08
LogP ≤ 52.99
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-hydroxy-3,5-dinitrobenzoic acid
CID 11873
2-methoxy-3,5-dinitrobenzoic acid
CID 606681
2,4,6-trinitrobenzoic acid
CID 8518
azane;2,4,6-trinitrobenzoic acid
CID 173315139
2-ethyl-5-nitrobenzene-1,3-dicarboxylic acid
CID 154119897
2-carboxy-4,6-dinitrophenolate;1,3,5-triazin-1-ium-2,4,6-triamine
CID 139044271
3-methyl-5-nitrophthalic acid
CID 18429286
2-methyl-4,6-dinitrobenzoic acid
CID 53400679
2-hydroxy-3-methyl-5-nitrobenzoic acid
CID 12571275
2-(4-methylphenyl)sulfanyl-3,5-dinitrobenzoic acid
CID 3399098
2-amino-N,N-diethyl-3,5-dinitrobenzamide
CID 2832206
3-carbamoyl-2-methyl-5-nitrobenzoic acid
CID 66586686

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3,5-dinitrobenzoic acid;ethane?
The IUPAC name of 2-bromo-3,5-dinitrobenzoic acid;ethane (CID 143639800) is 2-bromo-3,5-dinitrobenzoic acid;ethane.
What is the SMILES notation for 2-bromo-3,5-dinitrobenzoic acid;ethane?
The canonical SMILES for 2-bromo-3,5-dinitrobenzoic acid;ethane is CC.O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1Br.
What is the InChIKey of 2-bromo-3,5-dinitrobenzoic acid;ethane?
The InChIKey is OGKOBGMFPOGBSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3BrN2O6.C2H6/c8-6-4(7(11)12)1-3(9(13)14)2-5(6)10(15)16;1-2/h1-2H,(H,11,12);1-2H3.
What are the key properties of 2-bromo-3,5-dinitrobenzoic acid;ethane?
2-bromo-3,5-dinitrobenzoic acid;ethane has a molecular weight of 321.08 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3,5-dinitrobenzoic acid;ethane is sourced from PubChem (CID 143639800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).