1-cyclopropyl-N'-(2-methyl-3-nitrophenyl)ethane-1,2-diamine

C12H17N3O2 — CID 113282245

IUPAC1-cyclopropyl-N'-(2-methyl-3-nitrophenyl)ethane-1,2-diamine
SMILESCc1c(NCC(N)C2CC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O2/c1-8-11(3-2-4-12(8)15(16)17)14-7-10(13)9-5-6-9/h2-4,9-10,14H,5-7,13H2,1H3
InChIKeyKCBFMLICVWYXSE-UHFFFAOYSA-N
MW235.29 g/mol
LogP2.05
Rot. Bonds5

About 1-cyclopropyl-N'-(2-methyl-3-nitrophenyl)ethane-1,2-diamine

1-cyclopropyl-N'-(2-methyl-3-nitrophenyl)ethane-1,2-diamine (PubChem CID 113282245) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 1-cyclopropyl-N'-(2-methyl-3-nitrophenyl)ethane-1,2-diamine.

Molecular Properties

Compound Name1-cyclopropyl-N'-(2-methyl-3-nitrophenyl)ethane-1,2-diamine
PubChem CID113282245
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name1-cyclopropyl-N'-(2-methyl-3-nitrophenyl)ethane-1,2-diamine
SMILESCc1c(NCC(N)C2CC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O2/c1-8-11(3-2-4-12(8)15(16)17)14-7-10(13)9-5-6-9/h2-4,9-10,14H,5-7,13H2,1H3
InChIKeyKCBFMLICVWYXSE-UHFFFAOYSA-N
XLogP2.05
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 52.05
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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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-N'-(2-methyl-3-nitrophenyl)ethane-1,2-diamine?
The IUPAC name of 1-cyclopropyl-N'-(2-methyl-3-nitrophenyl)ethane-1,2-diamine (CID 113282245) is 1-cyclopropyl-N'-(2-methyl-3-nitrophenyl)ethane-1,2-diamine.
What is the SMILES notation for 1-cyclopropyl-N'-(2-methyl-3-nitrophenyl)ethane-1,2-diamine?
The canonical SMILES for 1-cyclopropyl-N'-(2-methyl-3-nitrophenyl)ethane-1,2-diamine is Cc1c(NCC(N)C2CC2)cccc1[N+](=O)[O-].
What is the InChIKey of 1-cyclopropyl-N'-(2-methyl-3-nitrophenyl)ethane-1,2-diamine?
The InChIKey is KCBFMLICVWYXSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-8-11(3-2-4-12(8)15(16)17)14-7-10(13)9-5-6-9/h2-4,9-10,14H,5-7,13H2,1H3.
What are the key properties of 1-cyclopropyl-N'-(2-methyl-3-nitrophenyl)ethane-1,2-diamine?
1-cyclopropyl-N'-(2-methyl-3-nitrophenyl)ethane-1,2-diamine has a molecular weight of 235.29 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-N'-(2-methyl-3-nitrophenyl)ethane-1,2-diamine is sourced from PubChem (CID 113282245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).