4-(1-methyl-2,3-dihydrotetrazol-5-yl)-2-nitroaniline

C8H10N6O2 — CID 21103204

IUPAC4-(1-methyl-2,3-dihydrotetrazol-5-yl)-2-nitroaniline
SMILESCN1NNN=C1c1ccc(N)c([N+](=O)[O-])c1
InChIInChI=1S/C8H10N6O2/c1-13-8(10-11-12-13)5-2-3-6(9)7(4-5)14(15)16/h2-4,11-12H,9H2,1H3
InChIKeyDECCVEMDWMUIKD-UHFFFAOYSA-N
MW222.21 g/mol
LogP-0.21
Rot. Bonds2

About 4-(1-methyl-2,3-dihydrotetrazol-5-yl)-2-nitroaniline

4-(1-methyl-2,3-dihydrotetrazol-5-yl)-2-nitroaniline (PubChem CID 21103204) has the molecular formula C8H10N6O2 and a molecular weight of 222.21 g/mol. Its IUPAC name is 4-(1-methyl-2,3-dihydrotetrazol-5-yl)-2-nitroaniline.

Molecular Properties

Compound Name4-(1-methyl-2,3-dihydrotetrazol-5-yl)-2-nitroaniline
PubChem CID21103204
Molecular FormulaC8H10N6O2
Molecular Weight222.21 g/mol
Exact Mass222.09
IUPAC Name4-(1-methyl-2,3-dihydrotetrazol-5-yl)-2-nitroaniline
SMILESCN1NNN=C1c1ccc(N)c([N+](=O)[O-])c1
InChIInChI=1S/C8H10N6O2/c1-13-8(10-11-12-13)5-2-3-6(9)7(4-5)14(15)16/h2-4,11-12H,9H2,1H3
InChIKeyDECCVEMDWMUIKD-UHFFFAOYSA-N
XLogP-0.21
TPSA108.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.21
LogP ≤ 5-0.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1-methyl-2,3-dihydrotetrazol-5-yl)-2-nitroaniline?
The IUPAC name of 4-(1-methyl-2,3-dihydrotetrazol-5-yl)-2-nitroaniline (CID 21103204) is 4-(1-methyl-2,3-dihydrotetrazol-5-yl)-2-nitroaniline.
What is the SMILES notation for 4-(1-methyl-2,3-dihydrotetrazol-5-yl)-2-nitroaniline?
The canonical SMILES for 4-(1-methyl-2,3-dihydrotetrazol-5-yl)-2-nitroaniline is CN1NNN=C1c1ccc(N)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(1-methyl-2,3-dihydrotetrazol-5-yl)-2-nitroaniline?
The InChIKey is DECCVEMDWMUIKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N6O2/c1-13-8(10-11-12-13)5-2-3-6(9)7(4-5)14(15)16/h2-4,11-12H,9H2,1H3.
What are the key properties of 4-(1-methyl-2,3-dihydrotetrazol-5-yl)-2-nitroaniline?
4-(1-methyl-2,3-dihydrotetrazol-5-yl)-2-nitroaniline has a molecular weight of 222.21 g/mol, XLogP of -0.21, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methyl-2,3-dihydrotetrazol-5-yl)-2-nitroaniline is sourced from PubChem (CID 21103204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).