(S)-cyclobutyl-(5-nitrofuran-2-yl)methanamine;hydrochloride

C9H13ClN2O3 — CID 171217872

IUPAC(S)-cyclobutyl-(5-nitrofuran-2-yl)methanamine;hydrochloride
SMILESCl.N[C@H](c1ccc([N+](=O)[O-])o1)C1CCC1
InChIInChI=1S/C9H12N2O3.ClH/c10-9(6-2-1-3-6)7-4-5-8(14-7)11(12)13;/h4-6,9H,1-3,10H2;1H/t9-;/m0./s1
InChIKeyHUQPPRIZFZXGPW-FVGYRXGTSA-N
MW232.67 g/mol
LogP2.41
Rot. Bonds3

About (S)-cyclobutyl-(5-nitrofuran-2-yl)methanamine;hydrochloride

(S)-cyclobutyl-(5-nitrofuran-2-yl)methanamine;hydrochloride (PubChem CID 171217872) has the molecular formula C9H13ClN2O3 and a molecular weight of 232.67 g/mol. Its IUPAC name is (S)-cyclobutyl-(5-nitrofuran-2-yl)methanamine;hydrochloride.

Molecular Properties

Compound Name(S)-cyclobutyl-(5-nitrofuran-2-yl)methanamine;hydrochloride
PubChem CID171217872
Molecular FormulaC9H13ClN2O3
Molecular Weight232.67 g/mol
Exact Mass232.06
IUPAC Name(S)-cyclobutyl-(5-nitrofuran-2-yl)methanamine;hydrochloride
SMILESCl.N[C@H](c1ccc([N+](=O)[O-])o1)C1CCC1
InChIInChI=1S/C9H12N2O3.ClH/c10-9(6-2-1-3-6)7-4-5-8(14-7)11(12)13;/h4-6,9H,1-3,10H2;1H/t9-;/m0./s1
InChIKeyHUQPPRIZFZXGPW-FVGYRXGTSA-N
XLogP2.41
TPSA82.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.67
LogP ≤ 52.41
H-Bond Donors ≤ 51
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

(R)-(5-nitrofuran-2-yl)-(oxan-4-yl)methanamine
CID 131293376
(R)-cyclobutyl-(3-nitrophenyl)methanamine;hydrochloride
CID 171198021
(5-nitrofuran-2-yl)-phenylmethanamine
CID 43463910
(1S)-1-(5-nitrofuran-2-yl)butane-1,4-diamine;hydrochloride
CID 171217848
(S)-cyclobutyl-(5-fluoro-2-nitrophenyl)methanamine;hydrochloride
CID 171225599
(R)-cyclobutyl-(4-fluoro-2-nitrophenyl)methanamine;hydrochloride
CID 171206077
3-[(R)-amino(cyclobutyl)methyl]-4-nitrophenol;hydrochloride
CID 171206456
(S)-cyclobutyl-(3-nitrophenyl)methanamine
CID 131565332
(1R)-3,3-difluoro-1-(5-nitrofuran-2-yl)propan-1-amine
CID 171313434
(R)-cyclopentyl-(3-nitrophenyl)methanamine;hydrochloride
CID 171198023
(R)-(5-bromofuran-2-yl)-cyclopropylmethanamine;hydrochloride
CID 171200042
2-amino-3-hydroxy-3-(5-nitrofuran-2-yl)propanoic acid
CID 66206757

Frequently Asked Questions

What is the IUPAC name of (S)-cyclobutyl-(5-nitrofuran-2-yl)methanamine;hydrochloride?
The IUPAC name of (S)-cyclobutyl-(5-nitrofuran-2-yl)methanamine;hydrochloride (CID 171217872) is (S)-cyclobutyl-(5-nitrofuran-2-yl)methanamine;hydrochloride.
What is the SMILES notation for (S)-cyclobutyl-(5-nitrofuran-2-yl)methanamine;hydrochloride?
The canonical SMILES for (S)-cyclobutyl-(5-nitrofuran-2-yl)methanamine;hydrochloride is Cl.N[C@H](c1ccc([N+](=O)[O-])o1)C1CCC1.
What is the InChIKey of (S)-cyclobutyl-(5-nitrofuran-2-yl)methanamine;hydrochloride?
The InChIKey is HUQPPRIZFZXGPW-FVGYRXGTSA-N. The full InChI is InChI=1S/C9H12N2O3.ClH/c10-9(6-2-1-3-6)7-4-5-8(14-7)11(12)13;/h4-6,9H,1-3,10H2;1H/t9-;/m0./s1.
What are the key properties of (S)-cyclobutyl-(5-nitrofuran-2-yl)methanamine;hydrochloride?
(S)-cyclobutyl-(5-nitrofuran-2-yl)methanamine;hydrochloride has a molecular weight of 232.67 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-cyclobutyl-(5-nitrofuran-2-yl)methanamine;hydrochloride is sourced from PubChem (CID 171217872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).