1-[(1R,2S)-2-methyl-2-(4-methylphenyl)cyclopropyl]-3-nitrobenzene

C17H17NO2 — CID 57407498

IUPAC1-[(1R,2S)-2-methyl-2-(4-methylphenyl)cyclopropyl]-3-nitrobenzene
SMILESCc1ccc([C@@]2(C)C[C@@H]2c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H17NO2/c1-12-6-8-14(9-7-12)17(2)11-16(17)13-4-3-5-15(10-13)18(19)20/h3-10,16H,11H2,1-2H3/t16-,17-/m1/s1
InChIKeyIBBTYTRACTZSQR-IAGOWNOFSA-N
MW267.33 g/mol
LogP4.35
Rot. Bonds3

About 1-[(1R,2S)-2-methyl-2-(4-methylphenyl)cyclopropyl]-3-nitrobenzene

1-[(1R,2S)-2-methyl-2-(4-methylphenyl)cyclopropyl]-3-nitrobenzene (PubChem CID 57407498) has the molecular formula C17H17NO2 and a molecular weight of 267.33 g/mol. Its IUPAC name is 1-[(1R,2S)-2-methyl-2-(4-methylphenyl)cyclopropyl]-3-nitrobenzene.

Molecular Properties

Compound Name1-[(1R,2S)-2-methyl-2-(4-methylphenyl)cyclopropyl]-3-nitrobenzene
PubChem CID57407498
Molecular FormulaC17H17NO2
Molecular Weight267.33 g/mol
Exact Mass267.13
IUPAC Name1-[(1R,2S)-2-methyl-2-(4-methylphenyl)cyclopropyl]-3-nitrobenzene
SMILESCc1ccc([C@@]2(C)C[C@@H]2c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H17NO2/c1-12-6-8-14(9-7-12)17(2)11-16(17)13-4-3-5-15(10-13)18(19)20/h3-10,16H,11H2,1-2H3/t16-,17-/m1/s1
InChIKeyIBBTYTRACTZSQR-IAGOWNOFSA-N
XLogP4.35
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(1R,2S)-2-methyl-2-phenylcyclopropyl]-3-nitrobenzene
CID 134969429
2,2-dimethyl-3-(3-nitrophenyl)cyclobutan-1-amine
CID 81415405
1-methyl-3-nitrobenzene
CID 7422
(3R,5R)-2-(4-methylphenyl)-6-nitro-3,5-bis(3-nitrophenyl)-4,5-dihydro-3H-1,2,4-triazine
CID 92905225
1-methyl-3-nitrobenzene chloride
CID 20509973
azane;1-methyl-3-nitrobenzene
CID 174504430
3-(3-nitrophenyl)-(1,2-15N2)3H-diazirine
CID 164713943
3-(4-methylphenyl)-N-(3-nitrophenyl)adamantane-1-carboxamide
CID 5022595
(3-nitrophenyl)cycloheptane
CID 142001294
2,6-bis(3-nitrophenyl)thian-4-one
CID 10089760
4,4-dimethyl-2-(3-nitrophenyl)-1,3-thiazolidine
CID 66228283
1-(2-ethylsulfonylcyclopropyl)-3-nitrobenzene
CID 102548755

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S)-2-methyl-2-(4-methylphenyl)cyclopropyl]-3-nitrobenzene?
The IUPAC name of 1-[(1R,2S)-2-methyl-2-(4-methylphenyl)cyclopropyl]-3-nitrobenzene (CID 57407498) is 1-[(1R,2S)-2-methyl-2-(4-methylphenyl)cyclopropyl]-3-nitrobenzene.
What is the SMILES notation for 1-[(1R,2S)-2-methyl-2-(4-methylphenyl)cyclopropyl]-3-nitrobenzene?
The canonical SMILES for 1-[(1R,2S)-2-methyl-2-(4-methylphenyl)cyclopropyl]-3-nitrobenzene is Cc1ccc([C@@]2(C)C[C@@H]2c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 1-[(1R,2S)-2-methyl-2-(4-methylphenyl)cyclopropyl]-3-nitrobenzene?
The InChIKey is IBBTYTRACTZSQR-IAGOWNOFSA-N. The full InChI is InChI=1S/C17H17NO2/c1-12-6-8-14(9-7-12)17(2)11-16(17)13-4-3-5-15(10-13)18(19)20/h3-10,16H,11H2,1-2H3/t16-,17-/m1/s1.
What are the key properties of 1-[(1R,2S)-2-methyl-2-(4-methylphenyl)cyclopropyl]-3-nitrobenzene?
1-[(1R,2S)-2-methyl-2-(4-methylphenyl)cyclopropyl]-3-nitrobenzene has a molecular weight of 267.33 g/mol, XLogP of 4.35, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S)-2-methyl-2-(4-methylphenyl)cyclopropyl]-3-nitrobenzene is sourced from PubChem (CID 57407498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).