1-(3-bromopropyl)-2-methyl-4-nitrobenzene

C10H12BrNO2 — CID 118847726

IUPAC1-(3-bromopropyl)-2-methyl-4-nitrobenzene
SMILESCc1cc([N+](=O)[O-])ccc1CCCBr
InChIInChI=1S/C10H12BrNO2/c1-8-7-10(12(13)14)5-4-9(8)3-2-6-11/h4-5,7H,2-3,6H2,1H3
InChIKeyBGVMDCBNXQUXGT-UHFFFAOYSA-N
MW258.11 g/mol
LogP3.23
Rot. Bonds4

About 1-(3-bromopropyl)-2-methyl-4-nitrobenzene

1-(3-bromopropyl)-2-methyl-4-nitrobenzene (PubChem CID 118847726) has the molecular formula C10H12BrNO2 and a molecular weight of 258.11 g/mol. Its IUPAC name is 1-(3-bromopropyl)-2-methyl-4-nitrobenzene.

Molecular Properties

Compound Name1-(3-bromopropyl)-2-methyl-4-nitrobenzene
PubChem CID118847726
Molecular FormulaC10H12BrNO2
Molecular Weight258.11 g/mol
Exact Mass257.01
IUPAC Name1-(3-bromopropyl)-2-methyl-4-nitrobenzene
SMILESCc1cc([N+](=O)[O-])ccc1CCCBr
InChIInChI=1S/C10H12BrNO2/c1-8-7-10(12(13)14)5-4-9(8)3-2-6-11/h4-5,7H,2-3,6H2,1H3
InChIKeyBGVMDCBNXQUXGT-UHFFFAOYSA-N
XLogP3.23
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.11
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(2-methyl-4-nitrophenyl)ethanamine
CID 130050826
ethyl 2-(3-bromopropyl)-5-nitrobenzoate
CID 134642504
1,2-dimethyl-4-nitrobenzene;ethane
CID 90784792
2-(3-bromopropyl)-1-[2-(3-bromopropyl)-4-nitrophenoxy]-4-nitrobenzene
CID 141129744
1-methyl-2-[2-(2-methyl-5-nitrophenyl)ethyl]-4-nitrobenzene
CID 22217045
1,2-bis(bromomethyl)-4-nitrobenzene;ethane
CID 143301979
(2-methyl-4-nitrophenyl)methanesulfonamide
CID 141473969
1-(2-bromoethoxy)-2-methyl-4-nitrobenzene
CID 102536841
(2-methyl-4-nitrophenyl)methylcarbamic acid
CID 143383996
methyl 2-(2-methyl-4-nitrophenyl)acetate
CID 10081813
1-(3-bromopropyl)-4-chloro-2-nitrobenzene
CID 118835847
1-(2-bromo-2-cyclopropylethyl)-2-methyl-4-nitrobenzene
CID 63353578

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromopropyl)-2-methyl-4-nitrobenzene?
The IUPAC name of 1-(3-bromopropyl)-2-methyl-4-nitrobenzene (CID 118847726) is 1-(3-bromopropyl)-2-methyl-4-nitrobenzene.
What is the SMILES notation for 1-(3-bromopropyl)-2-methyl-4-nitrobenzene?
The canonical SMILES for 1-(3-bromopropyl)-2-methyl-4-nitrobenzene is Cc1cc([N+](=O)[O-])ccc1CCCBr.
What is the InChIKey of 1-(3-bromopropyl)-2-methyl-4-nitrobenzene?
The InChIKey is BGVMDCBNXQUXGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO2/c1-8-7-10(12(13)14)5-4-9(8)3-2-6-11/h4-5,7H,2-3,6H2,1H3.
What are the key properties of 1-(3-bromopropyl)-2-methyl-4-nitrobenzene?
1-(3-bromopropyl)-2-methyl-4-nitrobenzene has a molecular weight of 258.11 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromopropyl)-2-methyl-4-nitrobenzene is sourced from PubChem (CID 118847726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).