2-[(1-naphthalen-1-yltetrazol-5-yl)methylamino]-N-(2-nitrophenyl)acetamide

C20H17N7O3 — CID 5275145

IUPAC2-[(1-naphthalen-1-yltetrazol-5-yl)methylamino]-N-(2-nitrophenyl)acetamide
SMILESO=C(CNCc1nnnn1-c1cccc2ccccc12)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H17N7O3/c28-20(22-16-9-3-4-10-18(16)27(29)30)13-21-12-19-23-24-25-26(19)17-11-5-7-14-6-1-2-8-15(14)17/h1-11,21H,12-13H2,(H,22,28)
InChIKeyHMLWBKLOTCSHLC-UHFFFAOYSA-N
MW403.40 g/mol
LogP2.45
Rot. Bonds7

About 2-[(1-naphthalen-1-yltetrazol-5-yl)methylamino]-N-(2-nitrophenyl)acetamide

2-[(1-naphthalen-1-yltetrazol-5-yl)methylamino]-N-(2-nitrophenyl)acetamide (PubChem CID 5275145) has the molecular formula C20H17N7O3 and a molecular weight of 403.40 g/mol. Its IUPAC name is 2-[(1-naphthalen-1-yltetrazol-5-yl)methylamino]-N-(2-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[(1-naphthalen-1-yltetrazol-5-yl)methylamino]-N-(2-nitrophenyl)acetamide
PubChem CID5275145
Molecular FormulaC20H17N7O3
Molecular Weight403.40 g/mol
Exact Mass403.14
IUPAC Name2-[(1-naphthalen-1-yltetrazol-5-yl)methylamino]-N-(2-nitrophenyl)acetamide
SMILESO=C(CNCc1nnnn1-c1cccc2ccccc12)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H17N7O3/c28-20(22-16-9-3-4-10-18(16)27(29)30)13-21-12-19-23-24-25-26(19)17-11-5-7-14-6-1-2-8-15(14)17/h1-11,21H,12-13H2,(H,22,28)
InChIKeyHMLWBKLOTCSHLC-UHFFFAOYSA-N
XLogP2.45
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-{[1-(naphthalen-1-yl)-1H-1,2,3,4-tetrazol-5-yl]sulfanyl}-N-(2-nitrophenyl)acetamide
CID 3127025
3-[1-(1-naphthyl)tetrazol-5-yl]-N-(2-nitrophenyl)propanamide
CID 5275112
2-[1-(1-naphthyl)tetrazol-5-yl]oxy-N-(2-nitrophenyl)acetamide
CID 5275110
2-[1-[4-(dimethylamino)-1-naphthyl]tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide
CID 5275024
2-[methyl-[1-(1-naphthyl)tetrazol-5-yl]amino]-N-(2-nitrophenyl)acetamide
CID 11618308
2-[1-(2-naphthyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)acetamide
CID 5275025
N-(2-nitrophenyl)-2-(1-tetralin-5-yltetrazol-5-yl)sulfanyl-acetamide
CID 5275026
2-[1-(1-naphthyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)propanamide
CID 5275109
N-[2-[[2-[[1-(1-naphthyl)tetrazol-5-yl]amino]acetyl]amino]phenyl]methanimine oxide
CID 5275111
4-[1-(1-naphthyl)tetrazol-5-yl]-N-(2-nitrophenyl)butanamide
CID 5275114
N-[2-[1-(1-naphthyl)tetrazol-5-yl]sulfanylethyl]-2-nitro-aniline
CID 5275134
N-[3-[1-(1-naphthyl)tetrazol-5-yl]sulfanylpropyl]-2-nitro-aniline
CID 5275137

Frequently Asked Questions

What is the IUPAC name of 2-[(1-naphthalen-1-yltetrazol-5-yl)methylamino]-N-(2-nitrophenyl)acetamide?
The IUPAC name of 2-[(1-naphthalen-1-yltetrazol-5-yl)methylamino]-N-(2-nitrophenyl)acetamide (CID 5275145) is 2-[(1-naphthalen-1-yltetrazol-5-yl)methylamino]-N-(2-nitrophenyl)acetamide.
What is the SMILES notation for 2-[(1-naphthalen-1-yltetrazol-5-yl)methylamino]-N-(2-nitrophenyl)acetamide?
The canonical SMILES for 2-[(1-naphthalen-1-yltetrazol-5-yl)methylamino]-N-(2-nitrophenyl)acetamide is O=C(CNCc1nnnn1-c1cccc2ccccc12)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-[(1-naphthalen-1-yltetrazol-5-yl)methylamino]-N-(2-nitrophenyl)acetamide?
The InChIKey is HMLWBKLOTCSHLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N7O3/c28-20(22-16-9-3-4-10-18(16)27(29)30)13-21-12-19-23-24-25-26(19)17-11-5-7-14-6-1-2-8-15(14)17/h1-11,21H,12-13H2,(H,22,28).
What are the key properties of 2-[(1-naphthalen-1-yltetrazol-5-yl)methylamino]-N-(2-nitrophenyl)acetamide?
2-[(1-naphthalen-1-yltetrazol-5-yl)methylamino]-N-(2-nitrophenyl)acetamide has a molecular weight of 403.40 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-naphthalen-1-yltetrazol-5-yl)methylamino]-N-(2-nitrophenyl)acetamide is sourced from PubChem (CID 5275145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).