N-[[1-(2-methoxyethyl)cyclopropyl]methyl]-5-nitropyridin-2-amine

C12H17N3O3 — CID 103794691

IUPACN-[[1-(2-methoxyethyl)cyclopropyl]methyl]-5-nitropyridin-2-amine
SMILESCOCCC1(CNc2ccc([N+](=O)[O-])cn2)CC1
InChIInChI=1S/C12H17N3O3/c1-18-7-6-12(4-5-12)9-14-11-3-2-10(8-13-11)15(16)17/h2-3,8H,4-7,9H2,1H3,(H,13,14)
InChIKeyDBIXWTAOLZGLAR-UHFFFAOYSA-N
MW251.29 g/mol
LogP2.22
Rot. Bonds7

About N-[[1-(2-methoxyethyl)cyclopropyl]methyl]-5-nitropyridin-2-amine

N-[[1-(2-methoxyethyl)cyclopropyl]methyl]-5-nitropyridin-2-amine (PubChem CID 103794691) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is N-[[1-(2-methoxyethyl)cyclopropyl]methyl]-5-nitropyridin-2-amine.

Molecular Properties

Compound NameN-[[1-(2-methoxyethyl)cyclopropyl]methyl]-5-nitropyridin-2-amine
PubChem CID103794691
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC NameN-[[1-(2-methoxyethyl)cyclopropyl]methyl]-5-nitropyridin-2-amine
SMILESCOCCC1(CNc2ccc([N+](=O)[O-])cn2)CC1
InChIInChI=1S/C12H17N3O3/c1-18-7-6-12(4-5-12)9-14-11-3-2-10(8-13-11)15(16)17/h2-3,8H,4-7,9H2,1H3,(H,13,14)
InChIKeyDBIXWTAOLZGLAR-UHFFFAOYSA-N
XLogP2.22
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 N-[[1-(2-methoxyethyl)cyclopropyl]methyl]-5-nitropyridin-2-amine?
The IUPAC name of N-[[1-(2-methoxyethyl)cyclopropyl]methyl]-5-nitropyridin-2-amine (CID 103794691) is N-[[1-(2-methoxyethyl)cyclopropyl]methyl]-5-nitropyridin-2-amine.
What is the SMILES notation for N-[[1-(2-methoxyethyl)cyclopropyl]methyl]-5-nitropyridin-2-amine?
The canonical SMILES for N-[[1-(2-methoxyethyl)cyclopropyl]methyl]-5-nitropyridin-2-amine is COCCC1(CNc2ccc([N+](=O)[O-])cn2)CC1.
What is the InChIKey of N-[[1-(2-methoxyethyl)cyclopropyl]methyl]-5-nitropyridin-2-amine?
The InChIKey is DBIXWTAOLZGLAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-18-7-6-12(4-5-12)9-14-11-3-2-10(8-13-11)15(16)17/h2-3,8H,4-7,9H2,1H3,(H,13,14).
What are the key properties of N-[[1-(2-methoxyethyl)cyclopropyl]methyl]-5-nitropyridin-2-amine?
N-[[1-(2-methoxyethyl)cyclopropyl]methyl]-5-nitropyridin-2-amine has a molecular weight of 251.29 g/mol, XLogP of 2.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-methoxyethyl)cyclopropyl]methyl]-5-nitropyridin-2-amine is sourced from PubChem (CID 103794691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).