3-methyl-2-nitro-N-(2H-tetrazol-5-yl)benzamide

C9H8N6O3 — CID 13267889

IUPAC3-methyl-2-nitro-N-(2H-tetrazol-5-yl)benzamide
SMILESCc1cccc(C(=O)Nc2nn[nH]n2)c1[N+](=O)[O-]
InChIInChI=1S/C9H8N6O3/c1-5-3-2-4-6(7(5)15(17)18)8(16)10-9-11-13-14-12-9/h2-4H,1H3,(H2,10,11,12,13,14,16)
InChIKeyRVWGHBBFAVRLMB-UHFFFAOYSA-N
MW248.20 g/mol
LogP0.67
Rot. Bonds3

About 3-methyl-2-nitro-N-(2H-tetrazol-5-yl)benzamide

3-methyl-2-nitro-N-(2H-tetrazol-5-yl)benzamide (PubChem CID 13267889) has the molecular formula C9H8N6O3 and a molecular weight of 248.20 g/mol. Its IUPAC name is 3-methyl-2-nitro-N-(2H-tetrazol-5-yl)benzamide.

Molecular Properties

Compound Name3-methyl-2-nitro-N-(2H-tetrazol-5-yl)benzamide
PubChem CID13267889
Molecular FormulaC9H8N6O3
Molecular Weight248.20 g/mol
Exact Mass248.07
IUPAC Name3-methyl-2-nitro-N-(2H-tetrazol-5-yl)benzamide
SMILESCc1cccc(C(=O)Nc2nn[nH]n2)c1[N+](=O)[O-]
InChIInChI=1S/C9H8N6O3/c1-5-3-2-4-6(7(5)15(17)18)8(16)10-9-11-13-14-12-9/h2-4H,1H3,(H2,10,11,12,13,14,16)
InChIKeyRVWGHBBFAVRLMB-UHFFFAOYSA-N
XLogP0.67
TPSA126.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.20
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2-methyl-6-nitro-N-(2H-tetrazol-5-yl)benzamide
CID 13267886
2-hydroxy-3-nitro-N-(2H-tetrazol-5-yl)benzamide
CID 12962786
1-N,2-N-bis(2H-tetrazol-5-yl)benzene-1,2-dicarboxamide
CID 3402764
3-methyl-2-nitro-N-(2,4,6-trimethylphenyl)benzamide
CID 4255599
N-(4-hydroxyphenyl)-3-methyl-2-nitrobenzamide
CID 28739464
N-(2-carbamoyl-3-methylphenyl)-3-methyl-2-nitrobenzamide
CID 87006002
N-(2H-tetrazol-5-yl)naphthalene-1-carboxamide
CID 5100620
N-(3-methoxy-1H-1,2,4-triazol-5-yl)-3-methyl-2-nitrobenzamide
CID 83092359
3-methyl-N'-(2-methylbenzoyl)-2-nitrobenzohydrazide
CID 46520515
CID 70476554
CID 70476554
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-methyl-2-nitrobenzamide
CID 107846757
N-(4-ethoxyphenyl)-3-methyl-2-nitrobenzamide
CID 889390

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-nitro-N-(2H-tetrazol-5-yl)benzamide?
The IUPAC name of 3-methyl-2-nitro-N-(2H-tetrazol-5-yl)benzamide (CID 13267889) is 3-methyl-2-nitro-N-(2H-tetrazol-5-yl)benzamide.
What is the SMILES notation for 3-methyl-2-nitro-N-(2H-tetrazol-5-yl)benzamide?
The canonical SMILES for 3-methyl-2-nitro-N-(2H-tetrazol-5-yl)benzamide is Cc1cccc(C(=O)Nc2nn[nH]n2)c1[N+](=O)[O-].
What is the InChIKey of 3-methyl-2-nitro-N-(2H-tetrazol-5-yl)benzamide?
The InChIKey is RVWGHBBFAVRLMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N6O3/c1-5-3-2-4-6(7(5)15(17)18)8(16)10-9-11-13-14-12-9/h2-4H,1H3,(H2,10,11,12,13,14,16).
What are the key properties of 3-methyl-2-nitro-N-(2H-tetrazol-5-yl)benzamide?
3-methyl-2-nitro-N-(2H-tetrazol-5-yl)benzamide has a molecular weight of 248.20 g/mol, XLogP of 0.67, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-nitro-N-(2H-tetrazol-5-yl)benzamide is sourced from PubChem (CID 13267889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).