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

C10H9Cl2NO2 — CID 804648

IUPAC1-[(1S)-2,2-dichloro-1-methylcyclopropyl]-4-nitrobenzene
SMILESC[C@@]1(c2ccc([N+](=O)[O-])cc2)CC1(Cl)Cl
InChIInChI=1S/C10H9Cl2NO2/c1-9(6-10(9,11)12)7-2-4-8(5-3-7)13(14)15/h2-5H,6H2,1H3/t9-/m0/s1
InChIKeyNWUVDCMOTQSUME-VIFPVBQESA-N
MW246.09 g/mol
LogP3.43
Rot. Bonds2

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

1-[(1S)-2,2-dichloro-1-methylcyclopropyl]-4-nitrobenzene (PubChem CID 804648) has the molecular formula C10H9Cl2NO2 and a molecular weight of 246.09 g/mol. Its IUPAC name is 1-[(1S)-2,2-dichloro-1-methylcyclopropyl]-4-nitrobenzene.

Molecular Properties

Compound Name1-[(1S)-2,2-dichloro-1-methylcyclopropyl]-4-nitrobenzene
PubChem CID804648
Molecular FormulaC10H9Cl2NO2
Molecular Weight246.09 g/mol
Exact Mass245.00
IUPAC Name1-[(1S)-2,2-dichloro-1-methylcyclopropyl]-4-nitrobenzene
SMILESC[C@@]1(c2ccc([N+](=O)[O-])cc2)CC1(Cl)Cl
InChIInChI=1S/C10H9Cl2NO2/c1-9(6-10(9,11)12)7-2-4-8(5-3-7)13(14)15/h2-5H,6H2,1H3/t9-/m0/s1
InChIKeyNWUVDCMOTQSUME-VIFPVBQESA-N
XLogP3.43
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.09
LogP ≤ 53.43
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

chloromethane;2-(chloromethyl)-2-(4-nitrophenyl)-1,3-dioxolane
CID 143933657
1-chloro-4-nitrobenzene;ethane
CID 90737802
[1-(4-nitrophenyl)cyclopropyl]methanamine
CID 16641700
CID 59711141
CID 59711141
[(2R)-2-(4-nitrophenyl)aziridin-2-yl]methanol
CID 142235254
CID 70381437
CID 70381437
1-methyl-4-nitrobenzene;hydrofluoride
CID 174946488
1-nitro-4-(4-nitrophenyl)benzene;piperazine
CID 175101984
[1-(4-nitrophenyl)cyclobutyl]carbamic acid
CID 138543925
1-[1-(iodomethyl)cyclobutyl]-4-nitrobenzene
CID 59362303
2-(4-nitrophenyl)spiro[3.6]decane-2-carbonitrile
CID 103193771
2-methyl-2-(4-nitrophenyl)-1,3-oxazinane
CID 10398625

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-2,2-dichloro-1-methylcyclopropyl]-4-nitrobenzene?
The IUPAC name of 1-[(1S)-2,2-dichloro-1-methylcyclopropyl]-4-nitrobenzene (CID 804648) is 1-[(1S)-2,2-dichloro-1-methylcyclopropyl]-4-nitrobenzene.
What is the SMILES notation for 1-[(1S)-2,2-dichloro-1-methylcyclopropyl]-4-nitrobenzene?
The canonical SMILES for 1-[(1S)-2,2-dichloro-1-methylcyclopropyl]-4-nitrobenzene is C[C@@]1(c2ccc([N+](=O)[O-])cc2)CC1(Cl)Cl.
What is the InChIKey of 1-[(1S)-2,2-dichloro-1-methylcyclopropyl]-4-nitrobenzene?
The InChIKey is NWUVDCMOTQSUME-VIFPVBQESA-N. The full InChI is InChI=1S/C10H9Cl2NO2/c1-9(6-10(9,11)12)7-2-4-8(5-3-7)13(14)15/h2-5H,6H2,1H3/t9-/m0/s1.
What are the key properties of 1-[(1S)-2,2-dichloro-1-methylcyclopropyl]-4-nitrobenzene?
1-[(1S)-2,2-dichloro-1-methylcyclopropyl]-4-nitrobenzene has a molecular weight of 246.09 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-2,2-dichloro-1-methylcyclopropyl]-4-nitrobenzene is sourced from PubChem (CID 804648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).