(1R)-1-(2-methyl-3-nitrophenyl)ethane-1,2-diamine

C9H13N3O2 — CID 66516496

IUPAC(1R)-1-(2-methyl-3-nitrophenyl)ethane-1,2-diamine
SMILESCc1c([C@@H](N)CN)cccc1[N+](=O)[O-]
InChIInChI=1S/C9H13N3O2/c1-6-7(8(11)5-10)3-2-4-9(6)12(13)14/h2-4,8H,5,10-11H2,1H3/t8-/m0/s1
InChIKeyYCBCVWTVUBZOBV-QMMMGPOBSA-N
MW195.22 g/mol
LogP0.86
Rot. Bonds3

About (1R)-1-(2-methyl-3-nitrophenyl)ethane-1,2-diamine

(1R)-1-(2-methyl-3-nitrophenyl)ethane-1,2-diamine (PubChem CID 66516496) has the molecular formula C9H13N3O2 and a molecular weight of 195.22 g/mol. Its IUPAC name is (1R)-1-(2-methyl-3-nitrophenyl)ethane-1,2-diamine.

Molecular Properties

Compound Name(1R)-1-(2-methyl-3-nitrophenyl)ethane-1,2-diamine
PubChem CID66516496
Molecular FormulaC9H13N3O2
Molecular Weight195.22 g/mol
Exact Mass195.10
IUPAC Name(1R)-1-(2-methyl-3-nitrophenyl)ethane-1,2-diamine
SMILESCc1c([C@@H](N)CN)cccc1[N+](=O)[O-]
InChIInChI=1S/C9H13N3O2/c1-6-7(8(11)5-10)3-2-4-9(6)12(13)14/h2-4,8H,5,10-11H2,1H3/t8-/m0/s1
InChIKeyYCBCVWTVUBZOBV-QMMMGPOBSA-N
XLogP0.86
TPSA95.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

(1S)-1-(2-methyl-3-nitrophenyl)ethanamine
CID 96955479
2-[(1S)-1-aminopropyl]-6-nitroaniline
CID 55268839
3,4-dihydroxy-4-(2-methyl-3-nitrophenyl)butanamide
CID 171899655
(1S)-1-(2-nitrophenyl)propane-1,3-diamine;hydrochloride
CID 171217794
(1S)-1-(4-bromo-2-nitrophenyl)ethane-1,2-diamine
CID 131190762
1-methyl-2-nitrobenzene;2-methylpropan-1-amine
CID 22279203
ethyl (3S)-3-amino-3-(2-nitrophenyl)propanoate
CID 171217838
(1R)-1-(2-nitrophenyl)butane-1,4-diamine
CID 171198283
3-[(1S)-1,2-diaminoethyl]-4-nitrophenol
CID 55264320
N-[(2R)-1-aminopropan-2-yl]-2-methyl-3-nitrobenzamide
CID 98540266
2-amino-3-(2-methyl-3-nitrophenyl)propanamide
CID 64990652
1-ethylsulfanyl-2-methyl-3-nitrobenzene
CID 12807067

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(2-methyl-3-nitrophenyl)ethane-1,2-diamine?
The IUPAC name of (1R)-1-(2-methyl-3-nitrophenyl)ethane-1,2-diamine (CID 66516496) is (1R)-1-(2-methyl-3-nitrophenyl)ethane-1,2-diamine.
What is the SMILES notation for (1R)-1-(2-methyl-3-nitrophenyl)ethane-1,2-diamine?
The canonical SMILES for (1R)-1-(2-methyl-3-nitrophenyl)ethane-1,2-diamine is Cc1c([C@@H](N)CN)cccc1[N+](=O)[O-].
What is the InChIKey of (1R)-1-(2-methyl-3-nitrophenyl)ethane-1,2-diamine?
The InChIKey is YCBCVWTVUBZOBV-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H13N3O2/c1-6-7(8(11)5-10)3-2-4-9(6)12(13)14/h2-4,8H,5,10-11H2,1H3/t8-/m0/s1.
What are the key properties of (1R)-1-(2-methyl-3-nitrophenyl)ethane-1,2-diamine?
(1R)-1-(2-methyl-3-nitrophenyl)ethane-1,2-diamine has a molecular weight of 195.22 g/mol, XLogP of 0.86, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(2-methyl-3-nitrophenyl)ethane-1,2-diamine is sourced from PubChem (CID 66516496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).