2-N-isoquinolin-8-yl-3-nitropyridine-2,6-diamine

C14H11N5O2 — CID 80840181

IUPAC2-N-isoquinolin-8-yl-3-nitropyridine-2,6-diamine
SMILESNc1ccc([N+](=O)[O-])c(Nc2cccc3ccncc23)n1
InChIInChI=1S/C14H11N5O2/c15-13-5-4-12(19(20)21)14(18-13)17-11-3-1-2-9-6-7-16-8-10(9)11/h1-8H,(H3,15,17,18)
InChIKeyKJOWSDOFHLARJG-UHFFFAOYSA-N
MW281.28 g/mol
LogP2.86
Rot. Bonds3

About 2-N-isoquinolin-8-yl-3-nitropyridine-2,6-diamine

2-N-isoquinolin-8-yl-3-nitropyridine-2,6-diamine (PubChem CID 80840181) has the molecular formula C14H11N5O2 and a molecular weight of 281.28 g/mol. Its IUPAC name is 2-N-isoquinolin-8-yl-3-nitropyridine-2,6-diamine.

Molecular Properties

Compound Name2-N-isoquinolin-8-yl-3-nitropyridine-2,6-diamine
PubChem CID80840181
Molecular FormulaC14H11N5O2
Molecular Weight281.28 g/mol
Exact Mass281.09
IUPAC Name2-N-isoquinolin-8-yl-3-nitropyridine-2,6-diamine
SMILESNc1ccc([N+](=O)[O-])c(Nc2cccc3ccncc23)n1
InChIInChI=1S/C14H11N5O2/c15-13-5-4-12(19(20)21)14(18-13)17-11-3-1-2-9-6-7-16-8-10(9)11/h1-8H,(H3,15,17,18)
InChIKeyKJOWSDOFHLARJG-UHFFFAOYSA-N
XLogP2.86
TPSA106.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.28
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

6-Nitroquipazine
CID 5012
2-Benzylamino-5-nitropyridine
CID 261542
6-Amino-4-[(3-methylphenyl)amino]pyrido[3,4-d]pyrimidine
CID 5328375
6-N-methyl-4-N-(3-methylphenyl)pyrido[3,4-d]pyrimidine-4,6-diamine
CID 5328376
4-Anilino quinazoline deriv. 18
CID 5328017
7-Amino-4-(3-nitroanilino)pyrido[4,3-d]pyrimidine
CID 5328053
4-Anilinopyrimido[5,4-d]pyrimidine deriv. 6b
CID 5328345
6-Nitro-2-piperazin-1-yl-4-vinyl-quinoline
CID 44379685
8-(3-Nitrophenyl)-1,7-naphthyridin-6-amine
CID 10611778
6,8-Dinitro-2-piperazin-1-yl-quinoline
CID 12044726
N~6~-methyl-N~6~-(naphthalen-1-yl)pyrido[2,3-d]pyrimidine-2,4,6-triamine
CID 71681191
3-(3'-Nitrophenyl)pyrido[2,3-b]pyrazine (6n)
CID 118796576

Frequently Asked Questions

What is the IUPAC name of 2-N-isoquinolin-8-yl-3-nitropyridine-2,6-diamine?
The IUPAC name of 2-N-isoquinolin-8-yl-3-nitropyridine-2,6-diamine (CID 80840181) is 2-N-isoquinolin-8-yl-3-nitropyridine-2,6-diamine.
What is the SMILES notation for 2-N-isoquinolin-8-yl-3-nitropyridine-2,6-diamine?
The canonical SMILES for 2-N-isoquinolin-8-yl-3-nitropyridine-2,6-diamine is Nc1ccc([N+](=O)[O-])c(Nc2cccc3ccncc23)n1.
What is the InChIKey of 2-N-isoquinolin-8-yl-3-nitropyridine-2,6-diamine?
The InChIKey is KJOWSDOFHLARJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N5O2/c15-13-5-4-12(19(20)21)14(18-13)17-11-3-1-2-9-6-7-16-8-10(9)11/h1-8H,(H3,15,17,18).
What are the key properties of 2-N-isoquinolin-8-yl-3-nitropyridine-2,6-diamine?
2-N-isoquinolin-8-yl-3-nitropyridine-2,6-diamine has a molecular weight of 281.28 g/mol, XLogP of 2.86, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-isoquinolin-8-yl-3-nitropyridine-2,6-diamine is sourced from PubChem (CID 80840181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).