cis-(1S,3S)-2,2-dimethyl-3-(2-methyl-6-nitrophenyl)cyclopropan-1-amine

C12H16N2O2 — CID 178202699

IUPACcis-(1S,3S)-2,2-dimethyl-3-(2-methyl-6-nitrophenyl)cyclopropan-1-amine
SMILESCc1cccc([N+](=O)[O-])c1[C@H]1[C@H](N)C1(C)C
InChIInChI=1S/C12H16N2O2/c1-7-5-4-6-8(14(15)16)9(7)10-11(13)12(10,2)3/h4-6,10-11H,13H2,1-3H3/t10-,11-/m0/s1
InChIKeyNIWYXIBDJFIDEZ-QWRGUYRKSA-N
MW220.27 g/mol
LogP2.35
Rot. Bonds2

About cis-(1S,3S)-2,2-dimethyl-3-(2-methyl-6-nitrophenyl)cyclopropan-1-amine

cis-(1S,3S)-2,2-dimethyl-3-(2-methyl-6-nitrophenyl)cyclopropan-1-amine (PubChem CID 178202699) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is cis-(1S,3S)-2,2-dimethyl-3-(2-methyl-6-nitrophenyl)cyclopropan-1-amine.

Molecular Properties

Compound Namecis-(1S,3S)-2,2-dimethyl-3-(2-methyl-6-nitrophenyl)cyclopropan-1-amine
PubChem CID178202699
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Namecis-(1S,3S)-2,2-dimethyl-3-(2-methyl-6-nitrophenyl)cyclopropan-1-amine
SMILESCc1cccc([N+](=O)[O-])c1[C@H]1[C@H](N)C1(C)C
InChIInChI=1S/C12H16N2O2/c1-7-5-4-6-8(14(15)16)9(7)10-11(13)12(10,2)3/h4-6,10-11H,13H2,1-3H3/t10-,11-/m0/s1
InChIKeyNIWYXIBDJFIDEZ-QWRGUYRKSA-N
XLogP2.35
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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CID 12733092
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1-methyl-2,3-dinitrobenzene;hydrate
CID 86587264
(4S)-5-nitro-3,4-dihydro-2H-thiochromen-4-amine
CID 130642913
2-(4-chlorophenyl)-1-methyl-3-nitrobenzene
CID 139898701
2-cyclopropyl-1,3-dinitrobenzene
CID 5122445
2,2-dimethyl-3-(2-nitrophenyl)cyclobutan-1-amine
CID 81414944
3,11,18-trinitropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene
CID 23660787
N-bromo-2-methyl-6-nitroaniline
CID 140553007
N'-hydroxy-2-methyl-6-nitrobenzenecarboximidamide
CID 124679312
trans-(1R,2R)-2-N-(2-methyl-6-nitrophenyl)cyclohexane-1,2-diamine
CID 102738826
(3R)-1-(2-methyl-6-nitrophenyl)piperidin-3-amine
CID 102986574

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3S)-2,2-dimethyl-3-(2-methyl-6-nitrophenyl)cyclopropan-1-amine?
The IUPAC name of cis-(1S,3S)-2,2-dimethyl-3-(2-methyl-6-nitrophenyl)cyclopropan-1-amine (CID 178202699) is cis-(1S,3S)-2,2-dimethyl-3-(2-methyl-6-nitrophenyl)cyclopropan-1-amine.
What is the SMILES notation for cis-(1S,3S)-2,2-dimethyl-3-(2-methyl-6-nitrophenyl)cyclopropan-1-amine?
The canonical SMILES for cis-(1S,3S)-2,2-dimethyl-3-(2-methyl-6-nitrophenyl)cyclopropan-1-amine is Cc1cccc([N+](=O)[O-])c1[C@H]1[C@H](N)C1(C)C.
What is the InChIKey of cis-(1S,3S)-2,2-dimethyl-3-(2-methyl-6-nitrophenyl)cyclopropan-1-amine?
The InChIKey is NIWYXIBDJFIDEZ-QWRGUYRKSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-7-5-4-6-8(14(15)16)9(7)10-11(13)12(10,2)3/h4-6,10-11H,13H2,1-3H3/t10-,11-/m0/s1.
What are the key properties of cis-(1S,3S)-2,2-dimethyl-3-(2-methyl-6-nitrophenyl)cyclopropan-1-amine?
cis-(1S,3S)-2,2-dimethyl-3-(2-methyl-6-nitrophenyl)cyclopropan-1-amine has a molecular weight of 220.27 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3S)-2,2-dimethyl-3-(2-methyl-6-nitrophenyl)cyclopropan-1-amine is sourced from PubChem (CID 178202699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).