4-(1-naphthalen-1-yltetrazol-5-yl)-N-(2-nitrophenyl)butanamide

C21H18N6O3 — CID 5275114

IUPAC4-(1-naphthalen-1-yltetrazol-5-yl)-N-(2-nitrophenyl)butanamide
SMILESO=C(CCCc1nnnn1-c1cccc2ccccc12)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H18N6O3/c28-21(22-17-10-3-4-11-19(17)27(29)30)14-6-13-20-23-24-25-26(20)18-12-5-8-15-7-1-2-9-16(15)18/h1-5,7-12H,6,13-14H2,(H,22,28)
InChIKeyITKWFOJPNVBSNH-UHFFFAOYSA-N
MW402.41 g/mol
LogP3.69
Rot. Bonds7

About 4-(1-naphthalen-1-yltetrazol-5-yl)-N-(2-nitrophenyl)butanamide

4-(1-naphthalen-1-yltetrazol-5-yl)-N-(2-nitrophenyl)butanamide (PubChem CID 5275114) has the molecular formula C21H18N6O3 and a molecular weight of 402.41 g/mol. Its IUPAC name is 4-(1-naphthalen-1-yltetrazol-5-yl)-N-(2-nitrophenyl)butanamide.

Molecular Properties

Compound Name4-(1-naphthalen-1-yltetrazol-5-yl)-N-(2-nitrophenyl)butanamide
PubChem CID5275114
Molecular FormulaC21H18N6O3
Molecular Weight402.41 g/mol
Exact Mass402.14
IUPAC Name4-(1-naphthalen-1-yltetrazol-5-yl)-N-(2-nitrophenyl)butanamide
SMILESO=C(CCCc1nnnn1-c1cccc2ccccc12)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H18N6O3/c28-21(22-17-10-3-4-11-19(17)27(29)30)14-6-13-20-23-24-25-26(20)18-12-5-8-15-7-1-2-9-16(15)18/h1-5,7-12H,6,13-14H2,(H,22,28)
InChIKeyITKWFOJPNVBSNH-UHFFFAOYSA-N
XLogP3.69
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 53.69
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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Frequently Asked Questions

What is the IUPAC name of 4-(1-naphthalen-1-yltetrazol-5-yl)-N-(2-nitrophenyl)butanamide?
The IUPAC name of 4-(1-naphthalen-1-yltetrazol-5-yl)-N-(2-nitrophenyl)butanamide (CID 5275114) is 4-(1-naphthalen-1-yltetrazol-5-yl)-N-(2-nitrophenyl)butanamide.
What is the SMILES notation for 4-(1-naphthalen-1-yltetrazol-5-yl)-N-(2-nitrophenyl)butanamide?
The canonical SMILES for 4-(1-naphthalen-1-yltetrazol-5-yl)-N-(2-nitrophenyl)butanamide is O=C(CCCc1nnnn1-c1cccc2ccccc12)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of 4-(1-naphthalen-1-yltetrazol-5-yl)-N-(2-nitrophenyl)butanamide?
The InChIKey is ITKWFOJPNVBSNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O3/c28-21(22-17-10-3-4-11-19(17)27(29)30)14-6-13-20-23-24-25-26(20)18-12-5-8-15-7-1-2-9-16(15)18/h1-5,7-12H,6,13-14H2,(H,22,28).
What are the key properties of 4-(1-naphthalen-1-yltetrazol-5-yl)-N-(2-nitrophenyl)butanamide?
4-(1-naphthalen-1-yltetrazol-5-yl)-N-(2-nitrophenyl)butanamide has a molecular weight of 402.41 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-naphthalen-1-yltetrazol-5-yl)-N-(2-nitrophenyl)butanamide is sourced from PubChem (CID 5275114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).