2-(bromomethyl)-4-nitro-1-propoxybenzene

C10H12BrNO3 — CID 43473042

IUPAC2-(bromomethyl)-4-nitro-1-propoxybenzene
SMILESCCCOc1ccc([N+](=O)[O-])cc1CBr
InChIInChI=1S/C10H12BrNO3/c1-2-5-15-10-4-3-9(12(13)14)6-8(10)7-11/h3-4,6H,2,5,7H2,1H3
InChIKeyCGCVUMZDWZTYPC-UHFFFAOYSA-N
MW274.11 g/mol
LogP3.28
Rot. Bonds5

About 2-(bromomethyl)-4-nitro-1-propoxybenzene

2-(bromomethyl)-4-nitro-1-propoxybenzene (PubChem CID 43473042) has the molecular formula C10H12BrNO3 and a molecular weight of 274.11 g/mol. Its IUPAC name is 2-(bromomethyl)-4-nitro-1-propoxybenzene.

Molecular Properties

Compound Name2-(bromomethyl)-4-nitro-1-propoxybenzene
PubChem CID43473042
Molecular FormulaC10H12BrNO3
Molecular Weight274.11 g/mol
Exact Mass273.00
IUPAC Name2-(bromomethyl)-4-nitro-1-propoxybenzene
SMILESCCCOc1ccc([N+](=O)[O-])cc1CBr
InChIInChI=1S/C10H12BrNO3/c1-2-5-15-10-4-3-9(12(13)14)6-8(10)7-11/h3-4,6H,2,5,7H2,1H3
InChIKeyCGCVUMZDWZTYPC-UHFFFAOYSA-N
XLogP3.28
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.11
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_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-(bromomethyl)-4-nitro-1-(2-propoxyethoxy)benzene
CID 106453980
2-(bromomethyl)-4-nitro-1-nonoxybenzene
CID 3536348
2-(bromomethyl)-1-(3-ethoxypropoxy)-4-nitrobenzene
CID 65175598
2-methoxy-4-nitro-1-propoxybenzene
CID 131858212
1-heptoxy-2-(methoxymethyl)-4-nitrobenzene
CID 125465341
4-[2-[2-(bromomethyl)-4-nitrophenoxy]ethyl]-1-methylpyrazole
CID 103003752
1,2-bis(bromomethyl)-4-nitrobenzene;ethane
CID 143301979
N-[(2-butoxy-5-nitrophenyl)methyl]ethanamine
CID 43472693
4-[[2-(bromomethyl)-4-nitrophenoxy]methyl]pyridine
CID 43473066
2-(bromomethyl)-1-[(3,5-difluorophenyl)methoxy]-4-nitrobenzene
CID 105404309
N-[(5-nitro-2-pentoxyphenyl)methyl]ethanamine
CID 43472691
N-[(2-butoxy-5-nitrophenyl)methyl]-2-methylpropan-2-amine
CID 63055751

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-4-nitro-1-propoxybenzene?
The IUPAC name of 2-(bromomethyl)-4-nitro-1-propoxybenzene (CID 43473042) is 2-(bromomethyl)-4-nitro-1-propoxybenzene.
What is the SMILES notation for 2-(bromomethyl)-4-nitro-1-propoxybenzene?
The canonical SMILES for 2-(bromomethyl)-4-nitro-1-propoxybenzene is CCCOc1ccc([N+](=O)[O-])cc1CBr.
What is the InChIKey of 2-(bromomethyl)-4-nitro-1-propoxybenzene?
The InChIKey is CGCVUMZDWZTYPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO3/c1-2-5-15-10-4-3-9(12(13)14)6-8(10)7-11/h3-4,6H,2,5,7H2,1H3.
What are the key properties of 2-(bromomethyl)-4-nitro-1-propoxybenzene?
2-(bromomethyl)-4-nitro-1-propoxybenzene has a molecular weight of 274.11 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-4-nitro-1-propoxybenzene is sourced from PubChem (CID 43473042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).