5-bromo-2-nitro-4-propan-2-yloxybenzaldehyde

C10H10BrNO4 — CID 155437895

IUPAC5-bromo-2-nitro-4-propan-2-yloxybenzaldehyde
SMILESCC(C)Oc1cc([N+](=O)[O-])c(C=O)cc1Br
InChIInChI=1S/C10H10BrNO4/c1-6(2)16-10-4-9(12(14)15)7(5-13)3-8(10)11/h3-6H,1-2H3
InChIKeyNKWUSWOWMAYIRB-UHFFFAOYSA-N
MW288.10 g/mol
LogP2.96
Rot. Bonds4

About 5-bromo-2-nitro-4-propan-2-yloxybenzaldehyde

5-bromo-2-nitro-4-propan-2-yloxybenzaldehyde (PubChem CID 155437895) has the molecular formula C10H10BrNO4 and a molecular weight of 288.10 g/mol. Its IUPAC name is 5-bromo-2-nitro-4-propan-2-yloxybenzaldehyde.

Molecular Properties

Compound Name5-bromo-2-nitro-4-propan-2-yloxybenzaldehyde
PubChem CID155437895
Molecular FormulaC10H10BrNO4
Molecular Weight288.10 g/mol
Exact Mass286.98
IUPAC Name5-bromo-2-nitro-4-propan-2-yloxybenzaldehyde
SMILESCC(C)Oc1cc([N+](=O)[O-])c(C=O)cc1Br
InChIInChI=1S/C10H10BrNO4/c1-6(2)16-10-4-9(12(14)15)7(5-13)3-8(10)11/h3-6H,1-2H3
InChIKeyNKWUSWOWMAYIRB-UHFFFAOYSA-N
XLogP2.96
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.10
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

5-bromo-4-ethoxy-2-nitrobenzaldehyde
CID 155438084
4-bromo-1-nitro-2-propan-2-yloxybenzene
CID 22624321
5-methoxy-2-nitro-4-(3-oxobutan-2-yloxy)benzaldehyde
CID 62033628
4-bromo-5-chloro-2-nitrobenzaldehyde
CID 15366549
2-(difluoromethoxy)-5-formyl-4-nitrobenzenesulfonamide
CID 171027507
2-(5-bromo-4-methoxy-2-nitrophenyl)benzaldehyde
CID 175450358
4-(2-bromo-4-methoxyphenoxy)-2-nitrobenzaldehyde
CID 177352375
sodium;5-bromo-4-methyl-2-nitrobenzaldehyde;(E)-2-(5-bromo-4-methyl-2-nitrophenyl)-N,N-dimethylethenamine;periodate
CID 159865598
2-(difluoromethoxy)-4-formyl-5-nitrobenzoic acid
CID 171027654
3-bromo-4-propan-2-yloxybenzaldehyde
CID 3832843
4-bromo-2-methyl-5-nitrobenzaldehyde
CID 22931299
methyl 5-formyl-2-methoxy-4-nitrobenzoate
CID 171024024

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-nitro-4-propan-2-yloxybenzaldehyde?
The IUPAC name of 5-bromo-2-nitro-4-propan-2-yloxybenzaldehyde (CID 155437895) is 5-bromo-2-nitro-4-propan-2-yloxybenzaldehyde.
What is the SMILES notation for 5-bromo-2-nitro-4-propan-2-yloxybenzaldehyde?
The canonical SMILES for 5-bromo-2-nitro-4-propan-2-yloxybenzaldehyde is CC(C)Oc1cc([N+](=O)[O-])c(C=O)cc1Br.
What is the InChIKey of 5-bromo-2-nitro-4-propan-2-yloxybenzaldehyde?
The InChIKey is NKWUSWOWMAYIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNO4/c1-6(2)16-10-4-9(12(14)15)7(5-13)3-8(10)11/h3-6H,1-2H3.
What are the key properties of 5-bromo-2-nitro-4-propan-2-yloxybenzaldehyde?
5-bromo-2-nitro-4-propan-2-yloxybenzaldehyde has a molecular weight of 288.10 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-nitro-4-propan-2-yloxybenzaldehyde is sourced from PubChem (CID 155437895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).