2-(3-nitrophenyl)-N-(2H-tetrazol-5-ylmethyl)propanamide

C11H12N6O3 — CID 106592140

IUPAC2-(3-nitrophenyl)-N-(2H-tetrazol-5-ylmethyl)propanamide
SMILESCC(C(=O)NCc1nn[nH]n1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H12N6O3/c1-7(8-3-2-4-9(5-8)17(19)20)11(18)12-6-10-13-15-16-14-10/h2-5,7H,6H2,1H3,(H,12,18)(H,13,14,15,16)
InChIKeyNCRPMLHHDQYJNT-UHFFFAOYSA-N
MW276.26 g/mol
LogP0.53
Rot. Bonds5

About 2-(3-nitrophenyl)-N-(2H-tetrazol-5-ylmethyl)propanamide

2-(3-nitrophenyl)-N-(2H-tetrazol-5-ylmethyl)propanamide (PubChem CID 106592140) has the molecular formula C11H12N6O3 and a molecular weight of 276.26 g/mol. Its IUPAC name is 2-(3-nitrophenyl)-N-(2H-tetrazol-5-ylmethyl)propanamide.

Molecular Properties

Compound Name2-(3-nitrophenyl)-N-(2H-tetrazol-5-ylmethyl)propanamide
PubChem CID106592140
Molecular FormulaC11H12N6O3
Molecular Weight276.26 g/mol
Exact Mass276.10
IUPAC Name2-(3-nitrophenyl)-N-(2H-tetrazol-5-ylmethyl)propanamide
SMILESCC(C(=O)NCc1nn[nH]n1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H12N6O3/c1-7(8-3-2-4-9(5-8)17(19)20)11(18)12-6-10-13-15-16-14-10/h2-5,7H,6H2,1H3,(H,12,18)(H,13,14,15,16)
InChIKeyNCRPMLHHDQYJNT-UHFFFAOYSA-N
XLogP0.53
TPSA126.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.26
LogP ≤ 50.53
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-(3-nitrophenyl)-N-(2H-tetrazol-5-ylmethyl)acetamide
CID 112693194
N-[(2S)-2-hydroxypropyl]-2-(3-nitrophenyl)propanamide
CID 106592096
N-[2-(ethylamino)ethyl]-2-(3-nitrophenyl)propanamide
CID 106592192
2-[2-(3-nitrophenyl)propanoylamino]acetic acid
CID 106591944
N-[(3-bromothiophen-2-yl)methyl]-2-(3-nitrophenyl)propanamide
CID 106592019
N-(1-hydroxy-2-methylpropan-2-yl)-2-(3-nitrophenyl)propanamide
CID 106592029
N-[(3-hydroxycyclopentyl)methyl]-2-(3-nitrophenyl)propanamide
CID 106704157
2-(3-nitrophenyl)-N-(1H-pyrazol-4-yl)propanamide
CID 106592132
2-[1-(3-nitrophenyl)ethylamino]ethylurea
CID 83110972
N-(3-hydroxycyclobutyl)-2-(3-nitrophenyl)propanamide
CID 106592073
N-(4-iodophenyl)-2-(3-nitrophenyl)propanamide
CID 106592010
N-(1-hydroxy-2-methylbutan-2-yl)-2-(3-nitrophenyl)propanamide
CID 106592058

Frequently Asked Questions

What is the IUPAC name of 2-(3-nitrophenyl)-N-(2H-tetrazol-5-ylmethyl)propanamide?
The IUPAC name of 2-(3-nitrophenyl)-N-(2H-tetrazol-5-ylmethyl)propanamide (CID 106592140) is 2-(3-nitrophenyl)-N-(2H-tetrazol-5-ylmethyl)propanamide.
What is the SMILES notation for 2-(3-nitrophenyl)-N-(2H-tetrazol-5-ylmethyl)propanamide?
The canonical SMILES for 2-(3-nitrophenyl)-N-(2H-tetrazol-5-ylmethyl)propanamide is CC(C(=O)NCc1nn[nH]n1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-(3-nitrophenyl)-N-(2H-tetrazol-5-ylmethyl)propanamide?
The InChIKey is NCRPMLHHDQYJNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N6O3/c1-7(8-3-2-4-9(5-8)17(19)20)11(18)12-6-10-13-15-16-14-10/h2-5,7H,6H2,1H3,(H,12,18)(H,13,14,15,16).
What are the key properties of 2-(3-nitrophenyl)-N-(2H-tetrazol-5-ylmethyl)propanamide?
2-(3-nitrophenyl)-N-(2H-tetrazol-5-ylmethyl)propanamide has a molecular weight of 276.26 g/mol, XLogP of 0.53, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-nitrophenyl)-N-(2H-tetrazol-5-ylmethyl)propanamide is sourced from PubChem (CID 106592140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).