1-(2-bromo-2-cyclopropylethyl)-2-methyl-4-nitrobenzene

C12H14BrNO2 — CID 63353578

IUPAC1-(2-bromo-2-cyclopropylethyl)-2-methyl-4-nitrobenzene
SMILESCc1cc([N+](=O)[O-])ccc1CC(Br)C1CC1
InChIInChI=1S/C12H14BrNO2/c1-8-6-11(14(15)16)5-4-10(8)7-12(13)9-2-3-9/h4-6,9,12H,2-3,7H2,1H3
InChIKeyKQNJQVLYQSPZGK-UHFFFAOYSA-N
MW284.15 g/mol
LogP3.62
Rot. Bonds4

About 1-(2-bromo-2-cyclopropylethyl)-2-methyl-4-nitrobenzene

1-(2-bromo-2-cyclopropylethyl)-2-methyl-4-nitrobenzene (PubChem CID 63353578) has the molecular formula C12H14BrNO2 and a molecular weight of 284.15 g/mol. Its IUPAC name is 1-(2-bromo-2-cyclopropylethyl)-2-methyl-4-nitrobenzene.

Molecular Properties

Compound Name1-(2-bromo-2-cyclopropylethyl)-2-methyl-4-nitrobenzene
PubChem CID63353578
Molecular FormulaC12H14BrNO2
Molecular Weight284.15 g/mol
Exact Mass283.02
IUPAC Name1-(2-bromo-2-cyclopropylethyl)-2-methyl-4-nitrobenzene
SMILESCc1cc([N+](=O)[O-])ccc1CC(Br)C1CC1
InChIInChI=1S/C12H14BrNO2/c1-8-6-11(14(15)16)5-4-10(8)7-12(13)9-2-3-9/h4-6,9,12H,2-3,7H2,1H3
InChIKeyKQNJQVLYQSPZGK-UHFFFAOYSA-N
XLogP3.62
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.15
LogP ≤ 53.62
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

N-[1-cyclopropyl-2-(2-methyl-4-nitrophenyl)ethyl]propan-1-amine
CID 63355424
N-(2-bromo-2-cyclopropylethyl)-2-methyl-4-nitrobenzamide
CID 113275982
4-bromo-1-(2-bromo-2-cyclopropylethyl)-2-nitrobenzene
CID 63353165
1-(3-bromopropyl)-2-methyl-4-nitrobenzene
CID 118847726
2-(carboxyamino)-3-(2-methyl-4-nitrophenyl)propanoic acid
CID 153326234
2-(2-methyl-4-nitrophenyl)ethanamine
CID 130050826
(2-methyl-4-nitrophenyl)methanesulfonamide
CID 141473969
N-(1-cyclopentylethyl)-2-methyl-4-nitroaniline
CID 62632277
1-(2-bromopropyl)-4-nitro-2-(trifluoromethyl)benzene
CID 63203046
methyl 3-(methylamino)-4-(2-methyl-4-nitrophenyl)butanoate
CID 145251987
2-(2-bromopropyl)-5-nitrobenzonitrile
CID 115501767
(2-methyl-4-nitrophenyl)methylcarbamic acid
CID 143383996

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-2-cyclopropylethyl)-2-methyl-4-nitrobenzene?
The IUPAC name of 1-(2-bromo-2-cyclopropylethyl)-2-methyl-4-nitrobenzene (CID 63353578) is 1-(2-bromo-2-cyclopropylethyl)-2-methyl-4-nitrobenzene.
What is the SMILES notation for 1-(2-bromo-2-cyclopropylethyl)-2-methyl-4-nitrobenzene?
The canonical SMILES for 1-(2-bromo-2-cyclopropylethyl)-2-methyl-4-nitrobenzene is Cc1cc([N+](=O)[O-])ccc1CC(Br)C1CC1.
What is the InChIKey of 1-(2-bromo-2-cyclopropylethyl)-2-methyl-4-nitrobenzene?
The InChIKey is KQNJQVLYQSPZGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO2/c1-8-6-11(14(15)16)5-4-10(8)7-12(13)9-2-3-9/h4-6,9,12H,2-3,7H2,1H3.
What are the key properties of 1-(2-bromo-2-cyclopropylethyl)-2-methyl-4-nitrobenzene?
1-(2-bromo-2-cyclopropylethyl)-2-methyl-4-nitrobenzene has a molecular weight of 284.15 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-2-cyclopropylethyl)-2-methyl-4-nitrobenzene is sourced from PubChem (CID 63353578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).