6-bromo-8-nitro-2-oxochromene-3-carboxylic acid

C10H4BrNO6 — CID 21236027

IUPAC6-bromo-8-nitro-2-oxochromene-3-carboxylic acid
SMILESO=C(O)c1cc2cc(Br)cc([N+](=O)[O-])c2oc1=O
InChIInChI=1S/C10H4BrNO6/c11-5-1-4-2-6(9(13)14)10(15)18-8(4)7(3-5)12(16)17/h1-3H,(H,13,14)
InChIKeyIKQHRVXYTMOVAH-UHFFFAOYSA-N
MW314.05 g/mol
LogP2.16
Rot. Bonds2

About 6-bromo-8-nitro-2-oxochromene-3-carboxylic acid

6-bromo-8-nitro-2-oxochromene-3-carboxylic acid (PubChem CID 21236027) has the molecular formula C10H4BrNO6 and a molecular weight of 314.05 g/mol. Its IUPAC name is 6-bromo-8-nitro-2-oxochromene-3-carboxylic acid.

Molecular Properties

Compound Name6-bromo-8-nitro-2-oxochromene-3-carboxylic acid
PubChem CID21236027
Molecular FormulaC10H4BrNO6
Molecular Weight314.05 g/mol
Exact Mass312.92
IUPAC Name6-bromo-8-nitro-2-oxochromene-3-carboxylic acid
SMILESO=C(O)c1cc2cc(Br)cc([N+](=O)[O-])c2oc1=O
InChIInChI=1S/C10H4BrNO6/c11-5-1-4-2-6(9(13)14)10(15)18-8(4)7(3-5)12(16)17/h1-3H,(H,13,14)
InChIKeyIKQHRVXYTMOVAH-UHFFFAOYSA-N
XLogP2.16
TPSA110.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.05
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', '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

5-bromo-7-nitro-1-benzofuran;5-bromo-7-nitro-1-benzofuran-3-carboxylic acid
CID 159786507
6,7-dibromo-8-(2-nitrobenzoyl)oxy-2-oxochromene-3-carboxylic acid
CID 146635508
5-bromo-2-chloro-3-nitrobenzoic acid
CID 22403367
6-benzyl-N-methyl-8-nitro-2-oxochromene-3-carboxamide
CID 1253507
6-bromo-2-oxobenzo[h]chromene-3-carboxylic acid
CID 918806
2-hydroxy-5-[(7-hydroxy-8-methyl-6-nitro-2-oxochromene-3-carbonyl)carbamoyl]benzoic acid
CID 87239017
6-bromo-3-(6-bromo-8-methoxy-2-oxochromene-3-carbonyl)-8-methoxychromen-2-one
CID 12002444
6,8-dibromo-3-[2-(4-methoxy-3-nitrophenyl)-1,3-thiazolidine-3-carbonyl]chromen-2-one
CID 23847938
6,7-dichloro-8-hydroxy-2-oxochromene-3-carboxylic acid
CID 146635487
2-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]benzoic acid
CID 3302132
4-bromo-2-nitrobenzoic acid;piperidine
CID 157164606
4-bromo-2-cyano-6-nitrobenzoic acid
CID 118821970

Frequently Asked Questions

What is the IUPAC name of 6-bromo-8-nitro-2-oxochromene-3-carboxylic acid?
The IUPAC name of 6-bromo-8-nitro-2-oxochromene-3-carboxylic acid (CID 21236027) is 6-bromo-8-nitro-2-oxochromene-3-carboxylic acid.
What is the SMILES notation for 6-bromo-8-nitro-2-oxochromene-3-carboxylic acid?
The canonical SMILES for 6-bromo-8-nitro-2-oxochromene-3-carboxylic acid is O=C(O)c1cc2cc(Br)cc([N+](=O)[O-])c2oc1=O.
What is the InChIKey of 6-bromo-8-nitro-2-oxochromene-3-carboxylic acid?
The InChIKey is IKQHRVXYTMOVAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4BrNO6/c11-5-1-4-2-6(9(13)14)10(15)18-8(4)7(3-5)12(16)17/h1-3H,(H,13,14).
What are the key properties of 6-bromo-8-nitro-2-oxochromene-3-carboxylic acid?
6-bromo-8-nitro-2-oxochromene-3-carboxylic acid has a molecular weight of 314.05 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-8-nitro-2-oxochromene-3-carboxylic acid is sourced from PubChem (CID 21236027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).