4-nitro-2-propylbenzoyl bromide

C10H10BrNO3 — CID 22920954

IUPAC4-nitro-2-propylbenzoyl bromide
SMILESCCCc1cc([N+](=O)[O-])ccc1C(=O)Br
InChIInChI=1S/C10H10BrNO3/c1-2-3-7-6-8(12(14)15)4-5-9(7)10(11)13/h4-6H,2-3H2,1H3
InChIKeyLGJJKMGSVWNXQB-UHFFFAOYSA-N
MW272.10 g/mol
LogP3.08
Rot. Bonds4

About 4-nitro-2-propylbenzoyl bromide

4-nitro-2-propylbenzoyl bromide (PubChem CID 22920954) has the molecular formula C10H10BrNO3 and a molecular weight of 272.10 g/mol. Its IUPAC name is 4-nitro-2-propylbenzoyl bromide.

Molecular Properties

Compound Name4-nitro-2-propylbenzoyl bromide
PubChem CID22920954
Molecular FormulaC10H10BrNO3
Molecular Weight272.10 g/mol
Exact Mass270.98
IUPAC Name4-nitro-2-propylbenzoyl bromide
SMILESCCCc1cc([N+](=O)[O-])ccc1C(=O)Br
InChIInChI=1S/C10H10BrNO3/c1-2-3-7-6-8(12(14)15)4-5-9(7)10(11)13/h4-6H,2-3H2,1H3
InChIKeyLGJJKMGSVWNXQB-UHFFFAOYSA-N
XLogP3.08
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.10
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', '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

2-hexyl-4-nitrobenzoyl bromide
CID 22919948
4-nitro-2-propylaniline
CID 21492038
1-(5-nitro-2-propylphenyl)butan-1-one
CID 71011848
(4-nitro-2-propylphenyl)methanamine
CID 152751762
2-ethyl-4-nitrobenzamide
CID 22004501
2-(4-nitro-2-propylphenyl)ethanamine
CID 152751761
1-(2,4-dinitrophenyl)propan-1-one
CID 606980
1-[2-(chloromethyl)-4-nitrophenyl]propan-1-one
CID 131520811
ethyl 4-nitro-2-(3-oxopropyl)benzoate
CID 134644320
1-cyclopropylsulfonyl-4-nitro-2-propylbenzene
CID 118098678
2-(carboxymethyl)-4-nitrobenzoic acid
CID 7172025
ethane;1-nitro-4-propylbenzene
CID 123575523

Frequently Asked Questions

What is the IUPAC name of 4-nitro-2-propylbenzoyl bromide?
The IUPAC name of 4-nitro-2-propylbenzoyl bromide (CID 22920954) is 4-nitro-2-propylbenzoyl bromide.
What is the SMILES notation for 4-nitro-2-propylbenzoyl bromide?
The canonical SMILES for 4-nitro-2-propylbenzoyl bromide is CCCc1cc([N+](=O)[O-])ccc1C(=O)Br.
What is the InChIKey of 4-nitro-2-propylbenzoyl bromide?
The InChIKey is LGJJKMGSVWNXQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNO3/c1-2-3-7-6-8(12(14)15)4-5-9(7)10(11)13/h4-6H,2-3H2,1H3.
What are the key properties of 4-nitro-2-propylbenzoyl bromide?
4-nitro-2-propylbenzoyl bromide has a molecular weight of 272.10 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-2-propylbenzoyl bromide is sourced from PubChem (CID 22920954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).