N-[(S)-(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-nitropyridin-2-amine

C17H17N5O3 — CID 27702363

IUPACN-[(S)-(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-nitropyridin-2-amine
SMILESCOc1ccccc1[C@H](Nc1ncccc1[N+](=O)[O-])c1nccn1C
InChIInChI=1S/C17H17N5O3/c1-21-11-10-19-17(21)15(12-6-3-4-8-14(12)25-2)20-16-13(22(23)24)7-5-9-18-16/h3-11,15H,1-2H3,(H,18,20)/t15-/m0/s1
InChIKeyVWCCKGSMEPCOCU-HNNXBMFYSA-N
MW339.36 g/mol
LogP2.93
Rot. Bonds6

About N-[(S)-(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-nitropyridin-2-amine

N-[(S)-(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-nitropyridin-2-amine (PubChem CID 27702363) has the molecular formula C17H17N5O3 and a molecular weight of 339.36 g/mol. Its IUPAC name is N-[(S)-(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-nitropyridin-2-amine.

Molecular Properties

Compound NameN-[(S)-(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-nitropyridin-2-amine
PubChem CID27702363
Molecular FormulaC17H17N5O3
Molecular Weight339.36 g/mol
Exact Mass339.13
IUPAC NameN-[(S)-(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-nitropyridin-2-amine
SMILESCOc1ccccc1[C@H](Nc1ncccc1[N+](=O)[O-])c1nccn1C
InChIInChI=1S/C17H17N5O3/c1-21-11-10-19-17(21)15(12-6-3-4-8-14(12)25-2)20-16-13(22(23)24)7-5-9-18-16/h3-11,15H,1-2H3,(H,18,20)/t15-/m0/s1
InChIKeyVWCCKGSMEPCOCU-HNNXBMFYSA-N
XLogP2.93
TPSA95.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 52.93
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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Frequently Asked Questions

What is the IUPAC name of N-[(S)-(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-nitropyridin-2-amine?
The IUPAC name of N-[(S)-(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-nitropyridin-2-amine (CID 27702363) is N-[(S)-(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-nitropyridin-2-amine.
What is the SMILES notation for N-[(S)-(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-nitropyridin-2-amine?
The canonical SMILES for N-[(S)-(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-nitropyridin-2-amine is COc1ccccc1[C@H](Nc1ncccc1[N+](=O)[O-])c1nccn1C.
What is the InChIKey of N-[(S)-(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-nitropyridin-2-amine?
The InChIKey is VWCCKGSMEPCOCU-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H17N5O3/c1-21-11-10-19-17(21)15(12-6-3-4-8-14(12)25-2)20-16-13(22(23)24)7-5-9-18-16/h3-11,15H,1-2H3,(H,18,20)/t15-/m0/s1.
What are the key properties of N-[(S)-(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-nitropyridin-2-amine?
N-[(S)-(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-nitropyridin-2-amine has a molecular weight of 339.36 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-nitropyridin-2-amine is sourced from PubChem (CID 27702363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).