4-bromo-2-nitro-1-propoxybenzene

C9H10BrNO3 — CID 61373992

IUPAC4-bromo-2-nitro-1-propoxybenzene
SMILESCCCOc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C9H10BrNO3/c1-2-5-14-9-4-3-7(10)6-8(9)11(12)13/h3-4,6H,2,5H2,1H3
InChIKeyXONMZDMWLNWHDS-UHFFFAOYSA-N
MW260.09 g/mol
LogP3.15
Rot. Bonds4

About 4-bromo-2-nitro-1-propoxybenzene

4-bromo-2-nitro-1-propoxybenzene (PubChem CID 61373992) has the molecular formula C9H10BrNO3 and a molecular weight of 260.09 g/mol. Its IUPAC name is 4-bromo-2-nitro-1-propoxybenzene.

Molecular Properties

Compound Name4-bromo-2-nitro-1-propoxybenzene
PubChem CID61373992
Molecular FormulaC9H10BrNO3
Molecular Weight260.09 g/mol
Exact Mass258.98
IUPAC Name4-bromo-2-nitro-1-propoxybenzene
SMILESCCCOc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C9H10BrNO3/c1-2-5-14-9-4-3-7(10)6-8(9)11(12)13/h3-4,6H,2,5H2,1H3
InChIKeyXONMZDMWLNWHDS-UHFFFAOYSA-N
XLogP3.15
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.09
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

4-bromo-2-nitro-1-(4-propoxyphenoxy)benzene
CID 63462706
2-(4-bromo-2-nitrophenoxy)-N,N-diethylethanamine
CID 61373429
4-bromo-1-(2-methylsulfanylethoxy)-2-nitrobenzene
CID 103907582
4-bromo-1-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-2-nitrobenzene
CID 112695032
4-bromo-1-but-3-enoxy-2-nitrobenzene
CID 61374931
3-nitro-4-propoxybenzaldehyde
CID 28690176
1-(4-bromo-2-nitrophenoxy)-2-methylpropan-2-amine
CID 64538603
4-bromo-1-(2,2-dimethoxyethoxy)-2-nitrobenzene
CID 66221494
3-nitro-4-propoxybenzoyl chloride
CID 95732806
4-bromo-1-[(4-methylphenyl)methoxy]-2-nitrobenzene
CID 143874994
5-(4-bromo-2-nitrophenoxy)pentane-1-sulfonyl chloride
CID 65431695
4-bromo-2-nitro-1-phenylmethoxybenzene
CID 11278242

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-nitro-1-propoxybenzene?
The IUPAC name of 4-bromo-2-nitro-1-propoxybenzene (CID 61373992) is 4-bromo-2-nitro-1-propoxybenzene.
What is the SMILES notation for 4-bromo-2-nitro-1-propoxybenzene?
The canonical SMILES for 4-bromo-2-nitro-1-propoxybenzene is CCCOc1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 4-bromo-2-nitro-1-propoxybenzene?
The InChIKey is XONMZDMWLNWHDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNO3/c1-2-5-14-9-4-3-7(10)6-8(9)11(12)13/h3-4,6H,2,5H2,1H3.
What are the key properties of 4-bromo-2-nitro-1-propoxybenzene?
4-bromo-2-nitro-1-propoxybenzene has a molecular weight of 260.09 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-nitro-1-propoxybenzene is sourced from PubChem (CID 61373992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).