2-[(5-nitrofuran-2-yl)methylidene]butan-1-amine

C9H12N2O3 — CID 79323180

IUPAC2-[(5-nitrofuran-2-yl)methylidene]butan-1-amine
SMILESCCC(=Cc1ccc([N+](=O)[O-])o1)CN
InChIInChI=1S/C9H12N2O3/c1-2-7(6-10)5-8-3-4-9(14-8)11(12)13/h3-5H,2,6,10H2,1H3
InChIKeyMAPGQXZJQXWEAQ-UHFFFAOYSA-N
MW196.21 g/mol
LogP1.94
Rot. Bonds4

About 2-[(5-nitrofuran-2-yl)methylidene]butan-1-amine

2-[(5-nitrofuran-2-yl)methylidene]butan-1-amine (PubChem CID 79323180) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is 2-[(5-nitrofuran-2-yl)methylidene]butan-1-amine.

Molecular Properties

Compound Name2-[(5-nitrofuran-2-yl)methylidene]butan-1-amine
PubChem CID79323180
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Name2-[(5-nitrofuran-2-yl)methylidene]butan-1-amine
SMILESCCC(=Cc1ccc([N+](=O)[O-])o1)CN
InChIInChI=1S/C9H12N2O3/c1-2-7(6-10)5-8-3-4-9(14-8)11(12)13/h3-5H,2,6,10H2,1H3
InChIKeyMAPGQXZJQXWEAQ-UHFFFAOYSA-N
XLogP1.94
TPSA82.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 51.94
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

N-methyl-2-[(5-nitrofuran-2-yl)methylidene]butan-1-amine
CID 79329289
2-[(5-bromofuran-2-yl)methylidene]butan-1-amine
CID 79322611
(Z)-2-methyl-3-(5-nitrofuran-2-yl)prop-2-enoate
CID 6934520
(Z)-2-(dipropylamino)-3-(5-nitrofuran-2-yl)prop-2-enehydrazide
CID 6434137
(E)-N-ethyl-3-methyl-4-(5-nitrofuran-2-yl)but-3-en-2-amine
CID 103093496
propyl 2-cyano-3-(5-nitrofuran-2-yl)prop-2-enoate
CID 70542733
4-(5-nitrofuran-2-yl)but-3-en-1-amine
CID 76997154
4-[(E)-1-(5-nitrofuran-2-yl)prop-1-en-2-yl]pyridine
CID 121015224
azane;5-nitrofuran-2-carbaldehyde
CID 174516774
N-[2-methyl-3-(5-nitrofuran-2-yl)prop-2-enyl]cyclopropanamine
CID 79340423
2-(2-carbamoylhydrazinyl)-3-(5-nitrofuran-2-yl)prop-2-enoic acid
CID 20981860
2-methyl-5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]furan
CID 91873040

Frequently Asked Questions

What is the IUPAC name of 2-[(5-nitrofuran-2-yl)methylidene]butan-1-amine?
The IUPAC name of 2-[(5-nitrofuran-2-yl)methylidene]butan-1-amine (CID 79323180) is 2-[(5-nitrofuran-2-yl)methylidene]butan-1-amine.
What is the SMILES notation for 2-[(5-nitrofuran-2-yl)methylidene]butan-1-amine?
The canonical SMILES for 2-[(5-nitrofuran-2-yl)methylidene]butan-1-amine is CCC(=Cc1ccc([N+](=O)[O-])o1)CN.
What is the InChIKey of 2-[(5-nitrofuran-2-yl)methylidene]butan-1-amine?
The InChIKey is MAPGQXZJQXWEAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3/c1-2-7(6-10)5-8-3-4-9(14-8)11(12)13/h3-5H,2,6,10H2,1H3.
What are the key properties of 2-[(5-nitrofuran-2-yl)methylidene]butan-1-amine?
2-[(5-nitrofuran-2-yl)methylidene]butan-1-amine has a molecular weight of 196.21 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-nitrofuran-2-yl)methylidene]butan-1-amine is sourced from PubChem (CID 79323180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).