[3-nitro-4-(oxolan-3-ylmethoxy)phenyl]methanamine

C12H16N2O4 — CID 61313011

IUPAC[3-nitro-4-(oxolan-3-ylmethoxy)phenyl]methanamine
SMILESNCc1ccc(OCC2CCOC2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H16N2O4/c13-6-9-1-2-12(11(5-9)14(15)16)18-8-10-3-4-17-7-10/h1-2,5,10H,3-4,6-8,13H2
InChIKeyRXBIZJGFTSRQES-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.47
Rot. Bonds5

About [3-nitro-4-(oxolan-3-ylmethoxy)phenyl]methanamine

[3-nitro-4-(oxolan-3-ylmethoxy)phenyl]methanamine (PubChem CID 61313011) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is [3-nitro-4-(oxolan-3-ylmethoxy)phenyl]methanamine.

Molecular Properties

Compound Name[3-nitro-4-(oxolan-3-ylmethoxy)phenyl]methanamine
PubChem CID61313011
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name[3-nitro-4-(oxolan-3-ylmethoxy)phenyl]methanamine
SMILESNCc1ccc(OCC2CCOC2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H16N2O4/c13-6-9-1-2-12(11(5-9)14(15)16)18-8-10-3-4-17-7-10/h1-2,5,10H,3-4,6-8,13H2
InChIKeyRXBIZJGFTSRQES-UHFFFAOYSA-N
XLogP1.47
TPSA87.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.47
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

N-[[4-nitro-3-(oxolan-3-ylmethoxy)phenyl]methyl]cyclopropanamine
CID 62115707
[4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3-nitrophenyl]methanamine
CID 66418290
4-(bromomethyl)-1-(cyclohexylmethoxy)-2-nitrobenzene
CID 43324624
N'-hydroxy-5-nitro-2-(oxolan-3-ylmethoxy)benzenecarboximidamide
CID 76935447
2-[4-(aminomethyl)-2-nitrophenoxy]acetonitrile
CID 60879441
(3-nitro-4-phenylmethoxyphenyl)methanamine
CID 43319706
[4-(3-ethoxypropoxy)-3-nitrophenyl]methanamine
CID 65176012
N-[[5-nitro-2-(oxolan-3-ylmethoxy)phenyl]methyl]cyclopropanamine
CID 61313625
[4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methoxy]-3-nitrophenyl]methanamine
CID 61495791
4-chloro-1-(cyclopropylmethoxy)-2-nitrobenzene
CID 71758415
(4-but-2-ynoxy-3-nitrophenyl)methanamine
CID 62311127
[4-(2-bromoprop-2-enoxy)-3-nitrophenyl]methanamine
CID 60879824

Frequently Asked Questions

What is the IUPAC name of [3-nitro-4-(oxolan-3-ylmethoxy)phenyl]methanamine?
The IUPAC name of [3-nitro-4-(oxolan-3-ylmethoxy)phenyl]methanamine (CID 61313011) is [3-nitro-4-(oxolan-3-ylmethoxy)phenyl]methanamine.
What is the SMILES notation for [3-nitro-4-(oxolan-3-ylmethoxy)phenyl]methanamine?
The canonical SMILES for [3-nitro-4-(oxolan-3-ylmethoxy)phenyl]methanamine is NCc1ccc(OCC2CCOC2)c([N+](=O)[O-])c1.
What is the InChIKey of [3-nitro-4-(oxolan-3-ylmethoxy)phenyl]methanamine?
The InChIKey is RXBIZJGFTSRQES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c13-6-9-1-2-12(11(5-9)14(15)16)18-8-10-3-4-17-7-10/h1-2,5,10H,3-4,6-8,13H2.
What are the key properties of [3-nitro-4-(oxolan-3-ylmethoxy)phenyl]methanamine?
[3-nitro-4-(oxolan-3-ylmethoxy)phenyl]methanamine has a molecular weight of 252.27 g/mol, XLogP of 1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-nitro-4-(oxolan-3-ylmethoxy)phenyl]methanamine is sourced from PubChem (CID 61313011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).