N-benzyl-6-nitropyridin-3-amine

C12H11N3O2 — CID 55024435

IUPACN-benzyl-6-nitropyridin-3-amine
SMILESO=[N+]([O-])c1ccc(NCc2ccccc2)cn1
InChIInChI=1S/C12H11N3O2/c16-15(17)12-7-6-11(9-14-12)13-8-10-4-2-1-3-5-10/h1-7,9,13H,8H2
InChIKeyVAQLFWRQUGILAG-UHFFFAOYSA-N
MW229.24 g/mol
LogP2.60
Rot. Bonds4

About N-benzyl-6-nitropyridin-3-amine

N-benzyl-6-nitropyridin-3-amine (PubChem CID 55024435) has the molecular formula C12H11N3O2 and a molecular weight of 229.24 g/mol. Its IUPAC name is N-benzyl-6-nitropyridin-3-amine.

Molecular Properties

Compound NameN-benzyl-6-nitropyridin-3-amine
PubChem CID55024435
Molecular FormulaC12H11N3O2
Molecular Weight229.24 g/mol
Exact Mass229.09
IUPAC NameN-benzyl-6-nitropyridin-3-amine
SMILESO=[N+]([O-])c1ccc(NCc2ccccc2)cn1
InChIInChI=1S/C12H11N3O2/c16-15(17)12-7-6-11(9-14-12)13-8-10-4-2-1-3-5-10/h1-7,9,13H,8H2
InChIKeyVAQLFWRQUGILAG-UHFFFAOYSA-N
XLogP2.60
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3-[[(6-nitro-3-pyridinyl)amino]methyl]benzoic acid
CID 60894072
6-nitro-N-(3-phenylpropyl)pyridin-3-amine
CID 60631720
N-[(3-ethoxyphenyl)methyl]-6-nitropyridin-3-amine
CID 60964362
N-[(3,4-difluorophenyl)methyl]-6-nitropyridin-3-amine
CID 55070897
6-nitro-N-(1,2-oxazol-5-ylmethyl)pyridin-3-amine
CID 106418902
N-methyl-N'-(6-nitro-3-pyridinyl)ethane-1,2-diamine
CID 62658550
N-benzyl-3,4-dinitroaniline
CID 3154285
N-[(3-bromothiophen-2-yl)methyl]-6-nitropyridin-3-amine
CID 78992969
2-[(6-nitro-3-pyridinyl)amino]acetamide
CID 62544384
5-(benzylamino)-2-nitropyridine-3-carboxamide
CID 142661070
N-[(2-chloro-6-methoxyphenyl)methyl]-6-nitropyridin-3-amine
CID 103292899
4-[2-[(6-nitro-3-pyridinyl)amino]ethyl]benzoic acid
CID 43665841

Frequently Asked Questions

What is the IUPAC name of N-benzyl-6-nitropyridin-3-amine?
The IUPAC name of N-benzyl-6-nitropyridin-3-amine (CID 55024435) is N-benzyl-6-nitropyridin-3-amine.
What is the SMILES notation for N-benzyl-6-nitropyridin-3-amine?
The canonical SMILES for N-benzyl-6-nitropyridin-3-amine is O=[N+]([O-])c1ccc(NCc2ccccc2)cn1.
What is the InChIKey of N-benzyl-6-nitropyridin-3-amine?
The InChIKey is VAQLFWRQUGILAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2/c16-15(17)12-7-6-11(9-14-12)13-8-10-4-2-1-3-5-10/h1-7,9,13H,8H2.
What are the key properties of N-benzyl-6-nitropyridin-3-amine?
N-benzyl-6-nitropyridin-3-amine has a molecular weight of 229.24 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-6-nitropyridin-3-amine is sourced from PubChem (CID 55024435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).