8-bromo-7-methyl-6-nitro-4-oxochromene-3-carbaldehyde

C11H6BrNO5 — CID 139223725

IUPAC8-bromo-7-methyl-6-nitro-4-oxochromene-3-carbaldehyde
SMILESCc1c([N+](=O)[O-])cc2c(=O)c(C=O)coc2c1Br
InChIInChI=1S/C11H6BrNO5/c1-5-8(13(16)17)2-7-10(15)6(3-14)4-18-11(7)9(5)12/h2-4H,1H3
InChIKeyQLGDPIBKXZUBJK-UHFFFAOYSA-N
MW312.08 g/mol
LogP2.58
Rot. Bonds2

About 8-bromo-7-methyl-6-nitro-4-oxochromene-3-carbaldehyde

8-bromo-7-methyl-6-nitro-4-oxochromene-3-carbaldehyde (PubChem CID 139223725) has the molecular formula C11H6BrNO5 and a molecular weight of 312.08 g/mol. Its IUPAC name is 8-bromo-7-methyl-6-nitro-4-oxochromene-3-carbaldehyde.

Molecular Properties

Compound Name8-bromo-7-methyl-6-nitro-4-oxochromene-3-carbaldehyde
PubChem CID139223725
Molecular FormulaC11H6BrNO5
Molecular Weight312.08 g/mol
Exact Mass310.94
IUPAC Name8-bromo-7-methyl-6-nitro-4-oxochromene-3-carbaldehyde
SMILESCc1c([N+](=O)[O-])cc2c(=O)c(C=O)coc2c1Br
InChIInChI=1S/C11H6BrNO5/c1-5-8(13(16)17)2-7-10(15)6(3-14)4-18-11(7)9(5)12/h2-4H,1H3
InChIKeyQLGDPIBKXZUBJK-UHFFFAOYSA-N
XLogP2.58
TPSA90.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.08
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

6-bromo-8-nitro-4-oxochromene-3-carbaldehyde
CID 39095532
8-nitro-4-oxochromene-3-carbaldehyde
CID 15314455
6-chloro-7,8-dimethyl-4-oxochromene-3-carbaldehyde
CID 139223601
8-bromo-6-fluoro-4-oxochromene-3-carbaldehyde
CID 30034673
6-ethyl-8-methyl-4-oxochromene-3-carbaldehyde
CID 139223326
6,8-difluoro-4-oxochromene-3-carbaldehyde
CID 83396955
(E)-3-(6-fluoro-8-nitro-4-oxochromen-3-yl)-2-methylprop-2-enoic acid
CID 170873213
6-bromo-8-methyl-4-oxo-7-phenylmethoxychromene-3-carbaldehyde
CID 139223600
2,3-dihydroxy-4-methyl-5-nitrobenzaldehyde
CID 175215295
4-bromo-2-methyl-5-nitrobenzaldehyde
CID 22931299
5-nitro-4-oxochromene-3-carbaldehyde
CID 139222947
2,6-dibromo-3-methyl-4-nitrophenol
CID 2769633

Frequently Asked Questions

What is the IUPAC name of 8-bromo-7-methyl-6-nitro-4-oxochromene-3-carbaldehyde?
The IUPAC name of 8-bromo-7-methyl-6-nitro-4-oxochromene-3-carbaldehyde (CID 139223725) is 8-bromo-7-methyl-6-nitro-4-oxochromene-3-carbaldehyde.
What is the SMILES notation for 8-bromo-7-methyl-6-nitro-4-oxochromene-3-carbaldehyde?
The canonical SMILES for 8-bromo-7-methyl-6-nitro-4-oxochromene-3-carbaldehyde is Cc1c([N+](=O)[O-])cc2c(=O)c(C=O)coc2c1Br.
What is the InChIKey of 8-bromo-7-methyl-6-nitro-4-oxochromene-3-carbaldehyde?
The InChIKey is QLGDPIBKXZUBJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6BrNO5/c1-5-8(13(16)17)2-7-10(15)6(3-14)4-18-11(7)9(5)12/h2-4H,1H3.
What are the key properties of 8-bromo-7-methyl-6-nitro-4-oxochromene-3-carbaldehyde?
8-bromo-7-methyl-6-nitro-4-oxochromene-3-carbaldehyde has a molecular weight of 312.08 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-7-methyl-6-nitro-4-oxochromene-3-carbaldehyde is sourced from PubChem (CID 139223725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).