[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-3-nitrophenyl]methanamine

C11H12N4O4 — CID 60880389

IUPAC[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-3-nitrophenyl]methanamine
SMILESCc1nc(COc2ccc(CN)cc2[N+](=O)[O-])no1
InChIInChI=1S/C11H12N4O4/c1-7-13-11(14-19-7)6-18-10-3-2-8(5-12)4-9(10)15(16)17/h2-4H,5-6,12H2,1H3
InChIKeyHIANSQASDAVPJA-UHFFFAOYSA-N
MW264.24 g/mol
LogP1.32
Rot. Bonds5

About [4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-3-nitrophenyl]methanamine

[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-3-nitrophenyl]methanamine (PubChem CID 60880389) has the molecular formula C11H12N4O4 and a molecular weight of 264.24 g/mol. Its IUPAC name is [4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-3-nitrophenyl]methanamine.

Molecular Properties

Compound Name[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-3-nitrophenyl]methanamine
PubChem CID60880389
Molecular FormulaC11H12N4O4
Molecular Weight264.24 g/mol
Exact Mass264.09
IUPAC Name[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-3-nitrophenyl]methanamine
SMILESCc1nc(COc2ccc(CN)cc2[N+](=O)[O-])no1
InChIInChI=1S/C11H12N4O4/c1-7-13-11(14-19-7)6-18-10-3-2-8(5-12)4-9(10)15(16)17/h2-4H,5-6,12H2,1H3
InChIKeyHIANSQASDAVPJA-UHFFFAOYSA-N
XLogP1.32
TPSA117.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.24
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]-3-nitrophenyl]methanamine
CID 61497027
[3-bromo-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]methanamine
CID 63047206
[4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methoxy]-3-nitrophenyl]methanamine
CID 61495791
(3-nitro-4-phenylmethoxyphenyl)methanamine
CID 43319706
[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-5-nitrophenyl]methanol
CID 43472935
2-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-6-nitrobenzoic acid
CID 107341180
[3-[(3-methyl-1,2-oxazol-5-yl)methoxy]-4-nitrophenyl]methanamine
CID 62114456
[4-[(3,4-difluorophenyl)methoxy]-3-nitrophenyl]methanamine
CID 82918133
[3-nitro-4-[(2-propyl-1,3-thiazol-4-yl)methoxy]phenyl]methanamine
CID 61487544
[4-(2-bromoprop-2-enoxy)-3-nitrophenyl]methanamine
CID 60879824
(4-but-2-ynoxy-3-nitrophenyl)methanamine
CID 62311127
2-[4-(aminomethyl)-2-nitrophenoxy]acetonitrile
CID 60879441

Frequently Asked Questions

What is the IUPAC name of [4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-3-nitrophenyl]methanamine?
The IUPAC name of [4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-3-nitrophenyl]methanamine (CID 60880389) is [4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-3-nitrophenyl]methanamine.
What is the SMILES notation for [4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-3-nitrophenyl]methanamine?
The canonical SMILES for [4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-3-nitrophenyl]methanamine is Cc1nc(COc2ccc(CN)cc2[N+](=O)[O-])no1.
What is the InChIKey of [4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-3-nitrophenyl]methanamine?
The InChIKey is HIANSQASDAVPJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O4/c1-7-13-11(14-19-7)6-18-10-3-2-8(5-12)4-9(10)15(16)17/h2-4H,5-6,12H2,1H3.
What are the key properties of [4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-3-nitrophenyl]methanamine?
[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-3-nitrophenyl]methanamine has a molecular weight of 264.24 g/mol, XLogP of 1.32, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-3-nitrophenyl]methanamine is sourced from PubChem (CID 60880389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).