1-[(1S,3S)-2,2-dibromo-3-methylcyclopropyl]-4-nitrobenzene

C10H9Br2NO2 — CID 914874

IUPAC1-[(1S,3S)-2,2-dibromo-3-methylcyclopropyl]-4-nitrobenzene
SMILESC[C@H]1[C@@H](c2ccc([N+](=O)[O-])cc2)C1(Br)Br
InChIInChI=1S/C10H9Br2NO2/c1-6-9(10(6,11)12)7-2-4-8(5-3-7)13(14)15/h2-6,9H,1H3/t6-,9-/m0/s1
InChIKeyOJUKEDPMMWQXBR-RCOVLWMOSA-N
MW335.00 g/mol
LogP3.81
Rot. Bonds2

About 1-[(1S,3S)-2,2-dibromo-3-methylcyclopropyl]-4-nitrobenzene

1-[(1S,3S)-2,2-dibromo-3-methylcyclopropyl]-4-nitrobenzene (PubChem CID 914874) has the molecular formula C10H9Br2NO2 and a molecular weight of 335.00 g/mol. Its IUPAC name is 1-[(1S,3S)-2,2-dibromo-3-methylcyclopropyl]-4-nitrobenzene.

Molecular Properties

Compound Name1-[(1S,3S)-2,2-dibromo-3-methylcyclopropyl]-4-nitrobenzene
PubChem CID914874
Molecular FormulaC10H9Br2NO2
Molecular Weight335.00 g/mol
Exact Mass332.90
IUPAC Name1-[(1S,3S)-2,2-dibromo-3-methylcyclopropyl]-4-nitrobenzene
SMILESC[C@H]1[C@@H](c2ccc([N+](=O)[O-])cc2)C1(Br)Br
InChIInChI=1S/C10H9Br2NO2/c1-6-9(10(6,11)12)7-2-4-8(5-3-7)13(14)15/h2-6,9H,1H3/t6-,9-/m0/s1
InChIKeyOJUKEDPMMWQXBR-RCOVLWMOSA-N
XLogP3.81
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.00
LogP ≤ 53.81
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

1-bromo-4-nitrobenzene;ethane
CID 91498714
1,2,2-trimethyl-3-(4-nitrophenyl)aziridine
CID 162398179
2,2,4-trimethyl-5-(4-nitrophenyl)-1,3-dioxolane
CID 131850091
1-chloro-4-nitrobenzene;ethane
CID 90737802
trans-(1S,3S)-2,2-dimethyl-3-(4-nitrophenyl)cyclobutan-1-ol
CID 124512974
(2S,3S,5S,6S)-3,5-dimethyl-2,6-bis(4-nitrophenyl)piperidin-1-ium-4-one
CID 7409601
2,2-diethyl-3-(4-nitrophenyl)cyclobutan-1-one
CID 81416538
(2S,3S,5S,6R)-3,5-dimethyl-2,6-bis(4-nitrophenyl)piperidin-1-ium-4-one
CID 7409597
1-cyclopenta-2,4-dien-1-yl-4-nitrobenzene
CID 627934
6,6-dimethyl-2-(4-nitrophenyl)-5,7-dioxaspiro[2.5]octane-4,8-dione
CID 13416112
(3S,4R)-3-methyl-4-(4-nitrophenyl)-1-propan-2-ylazetidin-2-one
CID 102274506
(2S)-2-(4-methoxyphenyl)-6,6-dimethyl-1-(4-nitrophenyl)-5,7-dioxaspiro[2.5]octane-4,8-dione
CID 134832293

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3S)-2,2-dibromo-3-methylcyclopropyl]-4-nitrobenzene?
The IUPAC name of 1-[(1S,3S)-2,2-dibromo-3-methylcyclopropyl]-4-nitrobenzene (CID 914874) is 1-[(1S,3S)-2,2-dibromo-3-methylcyclopropyl]-4-nitrobenzene.
What is the SMILES notation for 1-[(1S,3S)-2,2-dibromo-3-methylcyclopropyl]-4-nitrobenzene?
The canonical SMILES for 1-[(1S,3S)-2,2-dibromo-3-methylcyclopropyl]-4-nitrobenzene is C[C@H]1[C@@H](c2ccc([N+](=O)[O-])cc2)C1(Br)Br.
What is the InChIKey of 1-[(1S,3S)-2,2-dibromo-3-methylcyclopropyl]-4-nitrobenzene?
The InChIKey is OJUKEDPMMWQXBR-RCOVLWMOSA-N. The full InChI is InChI=1S/C10H9Br2NO2/c1-6-9(10(6,11)12)7-2-4-8(5-3-7)13(14)15/h2-6,9H,1H3/t6-,9-/m0/s1.
What are the key properties of 1-[(1S,3S)-2,2-dibromo-3-methylcyclopropyl]-4-nitrobenzene?
1-[(1S,3S)-2,2-dibromo-3-methylcyclopropyl]-4-nitrobenzene has a molecular weight of 335.00 g/mol, XLogP of 3.81, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3S)-2,2-dibromo-3-methylcyclopropyl]-4-nitrobenzene is sourced from PubChem (CID 914874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).