N-[1-(5-methylfuran-2-yl)ethyl]-6-nitropyridin-3-amine

C12H13N3O3 — CID 62543911

IUPACN-[1-(5-methylfuran-2-yl)ethyl]-6-nitropyridin-3-amine
SMILESCc1ccc(C(C)Nc2ccc([N+](=O)[O-])nc2)o1
InChIInChI=1S/C12H13N3O3/c1-8-3-5-11(18-8)9(2)14-10-4-6-12(13-7-10)15(16)17/h3-7,9,14H,1-2H3
InChIKeyCAWPCXDLACTPLQ-UHFFFAOYSA-N
MW247.25 g/mol
LogP3.06
Rot. Bonds4

About N-[1-(5-methylfuran-2-yl)ethyl]-6-nitropyridin-3-amine

N-[1-(5-methylfuran-2-yl)ethyl]-6-nitropyridin-3-amine (PubChem CID 62543911) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is N-[1-(5-methylfuran-2-yl)ethyl]-6-nitropyridin-3-amine.

Molecular Properties

Compound NameN-[1-(5-methylfuran-2-yl)ethyl]-6-nitropyridin-3-amine
PubChem CID62543911
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC NameN-[1-(5-methylfuran-2-yl)ethyl]-6-nitropyridin-3-amine
SMILESCc1ccc(C(C)Nc2ccc([N+](=O)[O-])nc2)o1
InChIInChI=1S/C12H13N3O3/c1-8-3-5-11(18-8)9(2)14-10-4-6-12(13-7-10)15(16)17/h3-7,9,14H,1-2H3
InChIKeyCAWPCXDLACTPLQ-UHFFFAOYSA-N
XLogP3.06
TPSA81.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 53.06
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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Related Compounds

5-methyl-N-[1-(5-methylfuran-2-yl)ethyl]-4-nitropyridin-2-amine
CID 83268567
N-[(1R)-1-(5-methylfuran-2-yl)ethyl]-5-nitropyridin-2-amine
CID 30994278
6-nitro-N-(1-pyridin-2-ylethyl)pyridin-3-amine
CID 60631531
N-methyl-2-[(6-nitro-3-pyridinyl)amino]propanamide
CID 62545034
6-nitro-N-[(1R)-1-thiophen-2-ylethyl]pyridin-3-amine
CID 94392449
3-methyl-N-[1-(5-methylfuran-2-yl)ethyl]-5-nitropyridin-2-amine
CID 62477045
N-[1-(2-fluorophenyl)ethyl]-6-nitropyridin-3-amine
CID 60631383
3-bromo-4-methyl-N-[1-(5-methylfuran-2-yl)ethyl]-5-nitropyridin-2-amine
CID 104507839
5-bromo-N-[1-(5-methylfuran-2-yl)ethyl]-3-nitropyridin-2-amine
CID 61227487
6-N-methyl-4-N-[1-(5-methylfuran-2-yl)ethyl]-5-nitropyrimidine-4,6-diamine
CID 112726541
1-methyl-N-[1-(5-methylfuran-2-yl)ethyl]-4-nitropyrazol-3-amine
CID 103079768
6-imidazol-1-yl-N-[1-(5-methylfuran-2-yl)ethyl]pyridin-3-amine
CID 43710701

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-methylfuran-2-yl)ethyl]-6-nitropyridin-3-amine?
The IUPAC name of N-[1-(5-methylfuran-2-yl)ethyl]-6-nitropyridin-3-amine (CID 62543911) is N-[1-(5-methylfuran-2-yl)ethyl]-6-nitropyridin-3-amine.
What is the SMILES notation for N-[1-(5-methylfuran-2-yl)ethyl]-6-nitropyridin-3-amine?
The canonical SMILES for N-[1-(5-methylfuran-2-yl)ethyl]-6-nitropyridin-3-amine is Cc1ccc(C(C)Nc2ccc([N+](=O)[O-])nc2)o1.
What is the InChIKey of N-[1-(5-methylfuran-2-yl)ethyl]-6-nitropyridin-3-amine?
The InChIKey is CAWPCXDLACTPLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c1-8-3-5-11(18-8)9(2)14-10-4-6-12(13-7-10)15(16)17/h3-7,9,14H,1-2H3.
What are the key properties of N-[1-(5-methylfuran-2-yl)ethyl]-6-nitropyridin-3-amine?
N-[1-(5-methylfuran-2-yl)ethyl]-6-nitropyridin-3-amine has a molecular weight of 247.25 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-methylfuran-2-yl)ethyl]-6-nitropyridin-3-amine is sourced from PubChem (CID 62543911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).