1-[(2-nitrophenyl)methyl]tetrazole-5-carboxylic acid

C9H7N5O4 — CID 23354624

IUPAC1-[(2-nitrophenyl)methyl]tetrazole-5-carboxylic acid
SMILESO=C(O)c1nnnn1Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C9H7N5O4/c15-9(16)8-10-11-12-13(8)5-6-3-1-2-4-7(6)14(17)18/h1-4H,5H2,(H,15,16)
InChIKeyVZLCATISARYOQK-UHFFFAOYSA-N
MW249.19 g/mol
LogP0.33
Rot. Bonds4

About 1-[(2-nitrophenyl)methyl]tetrazole-5-carboxylic acid

1-[(2-nitrophenyl)methyl]tetrazole-5-carboxylic acid (PubChem CID 23354624) has the molecular formula C9H7N5O4 and a molecular weight of 249.19 g/mol. Its IUPAC name is 1-[(2-nitrophenyl)methyl]tetrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-[(2-nitrophenyl)methyl]tetrazole-5-carboxylic acid
PubChem CID23354624
Molecular FormulaC9H7N5O4
Molecular Weight249.19 g/mol
Exact Mass249.05
IUPAC Name1-[(2-nitrophenyl)methyl]tetrazole-5-carboxylic acid
SMILESO=C(O)c1nnnn1Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C9H7N5O4/c15-9(16)8-10-11-12-13(8)5-6-3-1-2-4-7(6)14(17)18/h1-4H,5H2,(H,15,16)
InChIKeyVZLCATISARYOQK-UHFFFAOYSA-N
XLogP0.33
TPSA124.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.19
LogP ≤ 50.33
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

5-methyl-1-[(2-nitrophenyl)methyl]triazole-4-carboxylic acid
CID 62054202
ethyl 1-[2-(2-nitrophenyl)ethyl]tetrazole-5-carboxylate
CID 79309794
1-[(2-nitrophenyl)methyl]benzotriazole
CID 5132851
1-butan-2-yl-4-[(2-nitrophenyl)methyl]piperazine;oxalic acid
CID 2900173
(2S)-1-[(2-nitrophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
CID 11579813
3-[(2-nitrophenyl)methyl]-5,6-dihydrotriazolo[4,5-d]pyridazine-4,7-dione
CID 136712315
5-(bromomethyl)-1-[(2-nitrophenyl)methyl]triazole
CID 14639033
1-[(2-nitrophenyl)methyl]piperidine-4-carboxylic acid
CID 3450780
(2-nitrophenyl)methylcarbamic acid
CID 18621803
2-[4-[(2-nitrophenyl)methyl]-1,4-diazepan-1-yl]acetic acid
CID 62822748
1-methyl-5-[(2-nitrophenyl)methylsulfanyl]tetrazole
CID 900999
2-amino-3-[2-(2-nitrophenyl)ethyl]benzoic acid
CID 107367819

Frequently Asked Questions

What is the IUPAC name of 1-[(2-nitrophenyl)methyl]tetrazole-5-carboxylic acid?
The IUPAC name of 1-[(2-nitrophenyl)methyl]tetrazole-5-carboxylic acid (CID 23354624) is 1-[(2-nitrophenyl)methyl]tetrazole-5-carboxylic acid.
What is the SMILES notation for 1-[(2-nitrophenyl)methyl]tetrazole-5-carboxylic acid?
The canonical SMILES for 1-[(2-nitrophenyl)methyl]tetrazole-5-carboxylic acid is O=C(O)c1nnnn1Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-[(2-nitrophenyl)methyl]tetrazole-5-carboxylic acid?
The InChIKey is VZLCATISARYOQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N5O4/c15-9(16)8-10-11-12-13(8)5-6-3-1-2-4-7(6)14(17)18/h1-4H,5H2,(H,15,16).
What are the key properties of 1-[(2-nitrophenyl)methyl]tetrazole-5-carboxylic acid?
1-[(2-nitrophenyl)methyl]tetrazole-5-carboxylic acid has a molecular weight of 249.19 g/mol, XLogP of 0.33, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-nitrophenyl)methyl]tetrazole-5-carboxylic acid is sourced from PubChem (CID 23354624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).