N-benzyl-3-nitropyridin-1-ium-4-amine

C12H12N3O2+ — CID 7832218

IUPACN-benzyl-3-nitropyridin-1-ium-4-amine
SMILESO=[N+]([O-])c1c[nH+]ccc1NCc1ccccc1
InChIInChI=1S/C12H11N3O2/c16-15(17)12-9-13-7-6-11(12)14-8-10-4-2-1-3-5-10/h1-7,9H,8H2,(H,13,14)/p+1
InChIKeyMEVVLVNFFGTNKY-UHFFFAOYSA-O
MW230.25 g/mol
LogP2.02
Rot. Bonds4

About N-benzyl-3-nitropyridin-1-ium-4-amine

N-benzyl-3-nitropyridin-1-ium-4-amine (PubChem CID 7832218) has the molecular formula C12H12N3O2+ and a molecular weight of 230.25 g/mol. Its IUPAC name is N-benzyl-3-nitropyridin-1-ium-4-amine.

Molecular Properties

Compound NameN-benzyl-3-nitropyridin-1-ium-4-amine
PubChem CID7832218
Molecular FormulaC12H12N3O2+
Molecular Weight230.25 g/mol
Exact Mass230.09
IUPAC NameN-benzyl-3-nitropyridin-1-ium-4-amine
SMILESO=[N+]([O-])c1c[nH+]ccc1NCc1ccccc1
InChIInChI=1S/C12H11N3O2/c16-15(17)12-9-13-7-6-11(12)14-8-10-4-2-1-3-5-10/h1-7,9H,8H2,(H,13,14)/p+1
InChIKeyMEVVLVNFFGTNKY-UHFFFAOYSA-O
XLogP2.02
TPSA69.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.25
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

1-N-benzyl-2-nitrobenzene-1,4-diamine
CID 82293642
4-(aminomethyl)-N-benzyl-2-nitroaniline
CID 96664923
N-benzyl-4,5-dimethyl-2-nitroaniline
CID 15256881
N-benzyl-2,4-difluoro-5-nitroaniline
CID 43725145
N-[[4-(aminomethyl)phenyl]methyl]-2-nitroaniline
CID 81091139
4-[(2-nitroanilino)methyl]phenol
CID 43425831
4-(benzylamino)-N-methyl-3-nitrobenzamide
CID 78906795
N-benzyl-3,4-dinitroaniline
CID 3154285
4-[(2-nitroanilino)methyl]benzonitrile
CID 43718158
4-(benzylamino)-N-tert-butyl-3-nitrobenzenesulfonamide
CID 9186791
[3-[(2-nitroanilino)methyl]phenyl]methanol
CID 63312075
N-[(4-cyclopropylphenyl)methyl]-2-nitroaniline
CID 79970017

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-nitropyridin-1-ium-4-amine?
The IUPAC name of N-benzyl-3-nitropyridin-1-ium-4-amine (CID 7832218) is N-benzyl-3-nitropyridin-1-ium-4-amine.
What is the SMILES notation for N-benzyl-3-nitropyridin-1-ium-4-amine?
The canonical SMILES for N-benzyl-3-nitropyridin-1-ium-4-amine is O=[N+]([O-])c1c[nH+]ccc1NCc1ccccc1.
What is the InChIKey of N-benzyl-3-nitropyridin-1-ium-4-amine?
The InChIKey is MEVVLVNFFGTNKY-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H11N3O2/c16-15(17)12-9-13-7-6-11(12)14-8-10-4-2-1-3-5-10/h1-7,9H,8H2,(H,13,14)/p+1.
What are the key properties of N-benzyl-3-nitropyridin-1-ium-4-amine?
N-benzyl-3-nitropyridin-1-ium-4-amine has a molecular weight of 230.25 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-nitropyridin-1-ium-4-amine is sourced from PubChem (CID 7832218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).