N-[[2-(4-methyl-5-oxotetrazol-1-yl)-6-nitrophenyl]methoxy]propanamide

C12H14N6O5 — CID 130318586

IUPACN-[[2-(4-methyl-5-oxotetrazol-1-yl)-6-nitrophenyl]methoxy]propanamide
SMILESCCC(=O)NOCc1c(-n2nnn(C)c2=O)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H14N6O5/c1-3-11(19)13-23-7-8-9(5-4-6-10(8)18(21)22)17-12(20)16(2)14-15-17/h4-6H,3,7H2,1-2H3,(H,13,19)
InChIKeyQVPWTJSMRZZGEA-UHFFFAOYSA-N
MW322.28 g/mol
LogP-0.17
Rot. Bonds6

About N-[[2-(4-methyl-5-oxotetrazol-1-yl)-6-nitrophenyl]methoxy]propanamide

N-[[2-(4-methyl-5-oxotetrazol-1-yl)-6-nitrophenyl]methoxy]propanamide (PubChem CID 130318586) has the molecular formula C12H14N6O5 and a molecular weight of 322.28 g/mol. Its IUPAC name is N-[[2-(4-methyl-5-oxotetrazol-1-yl)-6-nitrophenyl]methoxy]propanamide.

Molecular Properties

Compound NameN-[[2-(4-methyl-5-oxotetrazol-1-yl)-6-nitrophenyl]methoxy]propanamide
PubChem CID130318586
Molecular FormulaC12H14N6O5
Molecular Weight322.28 g/mol
Exact Mass322.10
IUPAC NameN-[[2-(4-methyl-5-oxotetrazol-1-yl)-6-nitrophenyl]methoxy]propanamide
SMILESCCC(=O)NOCc1c(-n2nnn(C)c2=O)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H14N6O5/c1-3-11(19)13-23-7-8-9(5-4-6-10(8)18(21)22)17-12(20)16(2)14-15-17/h4-6H,3,7H2,1-2H3,(H,13,19)
InChIKeyQVPWTJSMRZZGEA-UHFFFAOYSA-N
XLogP-0.17
TPSA134.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.28
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 N-[[2-(4-methyl-5-oxotetrazol-1-yl)-6-nitrophenyl]methoxy]propanamide?
The IUPAC name of N-[[2-(4-methyl-5-oxotetrazol-1-yl)-6-nitrophenyl]methoxy]propanamide (CID 130318586) is N-[[2-(4-methyl-5-oxotetrazol-1-yl)-6-nitrophenyl]methoxy]propanamide.
What is the SMILES notation for N-[[2-(4-methyl-5-oxotetrazol-1-yl)-6-nitrophenyl]methoxy]propanamide?
The canonical SMILES for N-[[2-(4-methyl-5-oxotetrazol-1-yl)-6-nitrophenyl]methoxy]propanamide is CCC(=O)NOCc1c(-n2nnn(C)c2=O)cccc1[N+](=O)[O-].
What is the InChIKey of N-[[2-(4-methyl-5-oxotetrazol-1-yl)-6-nitrophenyl]methoxy]propanamide?
The InChIKey is QVPWTJSMRZZGEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N6O5/c1-3-11(19)13-23-7-8-9(5-4-6-10(8)18(21)22)17-12(20)16(2)14-15-17/h4-6H,3,7H2,1-2H3,(H,13,19).
What are the key properties of N-[[2-(4-methyl-5-oxotetrazol-1-yl)-6-nitrophenyl]methoxy]propanamide?
N-[[2-(4-methyl-5-oxotetrazol-1-yl)-6-nitrophenyl]methoxy]propanamide has a molecular weight of 322.28 g/mol, XLogP of -0.17, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-methyl-5-oxotetrazol-1-yl)-6-nitrophenyl]methoxy]propanamide is sourced from PubChem (CID 130318586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).