[3-[(2-methyltetrazol-5-yl)methoxy]-4-nitrophenyl]methanamine

C10H12N6O3 — CID 107041337

IUPAC[3-[(2-methyltetrazol-5-yl)methoxy]-4-nitrophenyl]methanamine
SMILESCn1nnc(COc2cc(CN)ccc2[N+](=O)[O-])n1
InChIInChI=1S/C10H12N6O3/c1-15-13-10(12-14-15)6-19-9-4-7(5-11)2-3-8(9)16(17)18/h2-4H,5-6,11H2,1H3
InChIKeyCOZAREPRAAYEHC-UHFFFAOYSA-N
MW264.25 g/mol
LogP0.16
Rot. Bonds5

About [3-[(2-methyltetrazol-5-yl)methoxy]-4-nitrophenyl]methanamine

[3-[(2-methyltetrazol-5-yl)methoxy]-4-nitrophenyl]methanamine (PubChem CID 107041337) has the molecular formula C10H12N6O3 and a molecular weight of 264.25 g/mol. Its IUPAC name is [3-[(2-methyltetrazol-5-yl)methoxy]-4-nitrophenyl]methanamine.

Molecular Properties

Compound Name[3-[(2-methyltetrazol-5-yl)methoxy]-4-nitrophenyl]methanamine
PubChem CID107041337
Molecular FormulaC10H12N6O3
Molecular Weight264.25 g/mol
Exact Mass264.10
IUPAC Name[3-[(2-methyltetrazol-5-yl)methoxy]-4-nitrophenyl]methanamine
SMILESCn1nnc(COc2cc(CN)ccc2[N+](=O)[O-])n1
InChIInChI=1S/C10H12N6O3/c1-15-13-10(12-14-15)6-19-9-4-7(5-11)2-3-8(9)16(17)18/h2-4H,5-6,11H2,1H3
InChIKeyCOZAREPRAAYEHC-UHFFFAOYSA-N
XLogP0.16
TPSA121.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.25
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

[3-[(1-methylpyrazol-4-yl)methoxy]-4-nitrophenyl]methanamine
CID 62114627
[3-[2-(1-methylpyrazol-4-yl)ethoxy]-4-nitrophenyl]methanamine
CID 102999722
[3-(2-methoxyethoxy)-4-nitrophenyl]methanamine
CID 62115319
[3-[(3-methyl-1,2-oxazol-5-yl)methoxy]-4-nitrophenyl]methanamine
CID 62114456
[3-(3-methoxypropoxy)-4-nitrophenyl]methanamine
CID 62116550
[3-[(3-methoxyphenyl)methoxy]-4-nitrophenyl]methanamine
CID 62116037
[3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-4-nitrophenyl]methanamine
CID 112588168
[3-(2-ethylsulfonylethoxy)-4-nitrophenyl]methanamine
CID 62116720
[4-nitro-3-(2-propan-2-yloxyethoxy)phenyl]methanamine
CID 62114795
4-[5-(aminomethyl)-2-nitrophenoxy]butan-1-ol
CID 62116714
5-[[4-(bromomethyl)-2-methoxyphenoxy]methyl]-2-methyltetrazole
CID 107044049
[5-chloro-2-[(2-methyltetrazol-5-yl)methoxy]phenyl]methanamine
CID 107041085

Frequently Asked Questions

What is the IUPAC name of [3-[(2-methyltetrazol-5-yl)methoxy]-4-nitrophenyl]methanamine?
The IUPAC name of [3-[(2-methyltetrazol-5-yl)methoxy]-4-nitrophenyl]methanamine (CID 107041337) is [3-[(2-methyltetrazol-5-yl)methoxy]-4-nitrophenyl]methanamine.
What is the SMILES notation for [3-[(2-methyltetrazol-5-yl)methoxy]-4-nitrophenyl]methanamine?
The canonical SMILES for [3-[(2-methyltetrazol-5-yl)methoxy]-4-nitrophenyl]methanamine is Cn1nnc(COc2cc(CN)ccc2[N+](=O)[O-])n1.
What is the InChIKey of [3-[(2-methyltetrazol-5-yl)methoxy]-4-nitrophenyl]methanamine?
The InChIKey is COZAREPRAAYEHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N6O3/c1-15-13-10(12-14-15)6-19-9-4-7(5-11)2-3-8(9)16(17)18/h2-4H,5-6,11H2,1H3.
What are the key properties of [3-[(2-methyltetrazol-5-yl)methoxy]-4-nitrophenyl]methanamine?
[3-[(2-methyltetrazol-5-yl)methoxy]-4-nitrophenyl]methanamine has a molecular weight of 264.25 g/mol, XLogP of 0.16, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2-methyltetrazol-5-yl)methoxy]-4-nitrophenyl]methanamine is sourced from PubChem (CID 107041337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).