N,N-dimethyl-3-nitro-4-(2H-tetrazol-5-ylmethylamino)benzamide

C11H13N7O3 — CID 82991354

IUPACN,N-dimethyl-3-nitro-4-(2H-tetrazol-5-ylmethylamino)benzamide
SMILESCN(C)C(=O)c1ccc(NCc2nn[nH]n2)c([N+](=O)[O-])c1
InChIInChI=1S/C11H13N7O3/c1-17(2)11(19)7-3-4-8(9(5-7)18(20)21)12-6-10-13-15-16-14-10/h3-5,12H,6H2,1-2H3,(H,13,14,15,16)
InChIKeyVXPNBYSARPYNIS-UHFFFAOYSA-N
MW291.27 g/mol
LogP0.42
Rot. Bonds5

About N,N-dimethyl-3-nitro-4-(2H-tetrazol-5-ylmethylamino)benzamide

N,N-dimethyl-3-nitro-4-(2H-tetrazol-5-ylmethylamino)benzamide (PubChem CID 82991354) has the molecular formula C11H13N7O3 and a molecular weight of 291.27 g/mol. Its IUPAC name is N,N-dimethyl-3-nitro-4-(2H-tetrazol-5-ylmethylamino)benzamide.

Molecular Properties

Compound NameN,N-dimethyl-3-nitro-4-(2H-tetrazol-5-ylmethylamino)benzamide
PubChem CID82991354
Molecular FormulaC11H13N7O3
Molecular Weight291.27 g/mol
Exact Mass291.11
IUPAC NameN,N-dimethyl-3-nitro-4-(2H-tetrazol-5-ylmethylamino)benzamide
SMILESCN(C)C(=O)c1ccc(NCc2nn[nH]n2)c([N+](=O)[O-])c1
InChIInChI=1S/C11H13N7O3/c1-17(2)11(19)7-3-4-8(9(5-7)18(20)21)12-6-10-13-15-16-14-10/h3-5,12H,6H2,1-2H3,(H,13,14,15,16)
InChIKeyVXPNBYSARPYNIS-UHFFFAOYSA-N
XLogP0.42
TPSA129.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 50.42
H-Bond Donors ≤ 52
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-[(2-amino-2-oxoethyl)amino]-N,N-dimethyl-3-nitrobenzamide
CID 82989700
2-[4-(dimethylcarbamoyl)-2-nitroanilino]acetic acid
CID 82989393
3-[4-(dimethylcarbamoyl)-2-nitroanilino]-2-methylpropanoic acid
CID 82989398
3-(methylamino)-4-nitro-N-(2H-tetrazol-5-ylmethyl)benzamide
CID 62680335
4-(3-methoxypropylamino)-N,N-dimethyl-3-nitrobenzamide
CID 82992510
4-(2-ethoxyethylamino)-N,N-dimethyl-3-nitrobenzamide
CID 82991065
N,N-dimethyl-4-[[2-methyl-3-(methylamino)propyl]amino]-3-nitrobenzamide
CID 82990261
N,N-dimethyl-3-nitro-4-(pentan-3-ylamino)benzamide
CID 82993205
4-[(1-aminocyclobutyl)methylamino]-N,N-dimethyl-3-nitrobenzamide
CID 103354037
N,N-dimethyl-3-nitro-4-(pyrrolidin-3-ylmethylamino)benzamide
CID 82993219
3-chloro-4-nitro-N-(2H-tetrazol-5-ylmethyl)benzamide
CID 82781351
4-[(2-amino-2-cyclopropylethyl)amino]-N,N-dimethyl-3-nitrobenzamide
CID 82993221

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-nitro-4-(2H-tetrazol-5-ylmethylamino)benzamide?
The IUPAC name of N,N-dimethyl-3-nitro-4-(2H-tetrazol-5-ylmethylamino)benzamide (CID 82991354) is N,N-dimethyl-3-nitro-4-(2H-tetrazol-5-ylmethylamino)benzamide.
What is the SMILES notation for N,N-dimethyl-3-nitro-4-(2H-tetrazol-5-ylmethylamino)benzamide?
The canonical SMILES for N,N-dimethyl-3-nitro-4-(2H-tetrazol-5-ylmethylamino)benzamide is CN(C)C(=O)c1ccc(NCc2nn[nH]n2)c([N+](=O)[O-])c1.
What is the InChIKey of N,N-dimethyl-3-nitro-4-(2H-tetrazol-5-ylmethylamino)benzamide?
The InChIKey is VXPNBYSARPYNIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N7O3/c1-17(2)11(19)7-3-4-8(9(5-7)18(20)21)12-6-10-13-15-16-14-10/h3-5,12H,6H2,1-2H3,(H,13,14,15,16).
What are the key properties of N,N-dimethyl-3-nitro-4-(2H-tetrazol-5-ylmethylamino)benzamide?
N,N-dimethyl-3-nitro-4-(2H-tetrazol-5-ylmethylamino)benzamide has a molecular weight of 291.27 g/mol, XLogP of 0.42, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-nitro-4-(2H-tetrazol-5-ylmethylamino)benzamide is sourced from PubChem (CID 82991354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).