N-[[1-(2-methyl-3-nitrophenyl)tetrazol-5-yl]methyl]ethanamine

C11H14N6O2 — CID 107811053

IUPACN-[[1-(2-methyl-3-nitrophenyl)tetrazol-5-yl]methyl]ethanamine
SMILESCCNCc1nnnn1-c1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C11H14N6O2/c1-3-12-7-11-13-14-15-16(11)9-5-4-6-10(8(9)2)17(18)19/h4-6,12H,3,7H2,1-2H3
InChIKeySVRGLNXZQCBLBV-UHFFFAOYSA-N
MW262.27 g/mol
LogP0.99
Rot. Bonds5

About N-[[1-(2-methyl-3-nitrophenyl)tetrazol-5-yl]methyl]ethanamine

N-[[1-(2-methyl-3-nitrophenyl)tetrazol-5-yl]methyl]ethanamine (PubChem CID 107811053) has the molecular formula C11H14N6O2 and a molecular weight of 262.27 g/mol. Its IUPAC name is N-[[1-(2-methyl-3-nitrophenyl)tetrazol-5-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[1-(2-methyl-3-nitrophenyl)tetrazol-5-yl]methyl]ethanamine
PubChem CID107811053
Molecular FormulaC11H14N6O2
Molecular Weight262.27 g/mol
Exact Mass262.12
IUPAC NameN-[[1-(2-methyl-3-nitrophenyl)tetrazol-5-yl]methyl]ethanamine
SMILESCCNCc1nnnn1-c1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C11H14N6O2/c1-3-12-7-11-13-14-15-16(11)9-5-4-6-10(8(9)2)17(18)19/h4-6,12H,3,7H2,1-2H3
InChIKeySVRGLNXZQCBLBV-UHFFFAOYSA-N
XLogP0.99
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 50.99
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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Related Compounds

N-[[1-(2-bromo-4-methyl-5-nitrophenyl)tetrazol-5-yl]methyl]ethanamine
CID 104815553
N-[[1-(2-chloro-5-nitrophenyl)tetrazol-5-yl]methyl]ethanamine
CID 62762606
N-[(2-methyl-3-nitrophenyl)methyl]ethanamine
CID 22170308
N-[[1-(2-fluoro-4-methylphenyl)tetrazol-5-yl]methyl]ethanamine
CID 62736639
3-(5-ethyltetrazol-1-yl)-2-methylbenzoic acid
CID 62947580
1-[1-(2-fluoro-4-nitrophenyl)tetrazol-5-yl]-N-methylmethanamine
CID 62762967
N-(2-methyl-6-nitrophenyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 7646147
4-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-3-nitrobenzaldehyde
CID 9338829
N-[[1-(2-methoxy-4-nitrophenyl)tetrazol-5-yl]methyl]propan-1-amine
CID 62881535
4-(5-ethyltetrazol-1-yl)-3-nitrobenzoic acid
CID 60827696
N-[[1-(2,3-difluorophenyl)tetrazol-5-yl]methyl]propan-1-amine
CID 62763326
N-[[1-(2-chloro-4-fluorophenyl)tetrazol-5-yl]methyl]ethanamine
CID 55109239

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-methyl-3-nitrophenyl)tetrazol-5-yl]methyl]ethanamine?
The IUPAC name of N-[[1-(2-methyl-3-nitrophenyl)tetrazol-5-yl]methyl]ethanamine (CID 107811053) is N-[[1-(2-methyl-3-nitrophenyl)tetrazol-5-yl]methyl]ethanamine.
What is the SMILES notation for N-[[1-(2-methyl-3-nitrophenyl)tetrazol-5-yl]methyl]ethanamine?
The canonical SMILES for N-[[1-(2-methyl-3-nitrophenyl)tetrazol-5-yl]methyl]ethanamine is CCNCc1nnnn1-c1cccc([N+](=O)[O-])c1C.
What is the InChIKey of N-[[1-(2-methyl-3-nitrophenyl)tetrazol-5-yl]methyl]ethanamine?
The InChIKey is SVRGLNXZQCBLBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N6O2/c1-3-12-7-11-13-14-15-16(11)9-5-4-6-10(8(9)2)17(18)19/h4-6,12H,3,7H2,1-2H3.
What are the key properties of N-[[1-(2-methyl-3-nitrophenyl)tetrazol-5-yl]methyl]ethanamine?
N-[[1-(2-methyl-3-nitrophenyl)tetrazol-5-yl]methyl]ethanamine has a molecular weight of 262.27 g/mol, XLogP of 0.99, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-methyl-3-nitrophenyl)tetrazol-5-yl]methyl]ethanamine is sourced from PubChem (CID 107811053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).