4-chloro-3-nitropyridin-2-amine;methanol;5-methyl-1H-imidazole;4-(4-methylimidazol-1-yl)-3-nitropyridin-2-amine;4-(4-methylimidazol-1-yl)pyridine-2,3-diamine

C28H34ClN15O5 — CID 160985542

IUPAC4-chloro-3-nitropyridin-2-amine;methanol;5-methyl-1H-imidazole;4-(4-methylimidazol-1-yl)-3-nitropyridin-2-amine;4-(4-methylimidazol-1-yl)pyridine-2,3-diamine
SMILESCO.Cc1cn(-c2ccnc(N)c2N)cn1.Cc1cn(-c2ccnc(N)c2[N+](=O)[O-])cn1.Cc1cnc[nH]1.Nc1nccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C9H9N5O2.C9H11N5.C5H4ClN3O2.C4H6N2.CH4O/c1-6-4-13(5-12-6)7-2-3-11-9(10)8(7)14(15)16;1-6-4-14(5-13-6)7-2-3-12-9(11)8(7)10;6-3-1-2-8-5(7)4(3)9(10)11;1-4-2-5-3-6-4;1-2/h2-5H,1H3,(H2,10,11);2-5H,10H2,1H3,(H2,11,12);1-2H,(H2,7,8);2-3H,1H3,(H,5,6);2H,1H3
InChIKeyTTXQQDLRSDNQTQ-UHFFFAOYSA-N
MW696.13 g/mol
LogP3.36
Rot. Bonds4

About 4-chloro-3-nitropyridin-2-amine;methanol;5-methyl-1H-imidazole;4-(4-methylimidazol-1-yl)-3-nitropyridin-2-amine;4-(4-methylimidazol-1-yl)pyridine-2,3-diamine

4-chloro-3-nitropyridin-2-amine;methanol;5-methyl-1H-imidazole;4-(4-methylimidazol-1-yl)-3-nitropyridin-2-amine;4-(4-methylimidazol-1-yl)pyridine-2,3-diamine (PubChem CID 160985542) has the molecular formula C28H34ClN15O5 and a molecular weight of 696.13 g/mol. Its IUPAC name is 4-chloro-3-nitropyridin-2-amine;methanol;5-methyl-1H-imidazole;4-(4-methylimidazol-1-yl)-3-nitropyridin-2-amine;4-(4-methylimidazol-1-yl)pyridine-2,3-diamine.

Molecular Properties

Compound Name4-chloro-3-nitropyridin-2-amine;methanol;5-methyl-1H-imidazole;4-(4-methylimidazol-1-yl)-3-nitropyridin-2-amine;4-(4-methylimidazol-1-yl)pyridine-2,3-diamine
PubChem CID160985542
Molecular FormulaC28H34ClN15O5
Molecular Weight696.13 g/mol
Exact Mass695.26
IUPAC Name4-chloro-3-nitropyridin-2-amine;methanol;5-methyl-1H-imidazole;4-(4-methylimidazol-1-yl)-3-nitropyridin-2-amine;4-(4-methylimidazol-1-yl)pyridine-2,3-diamine
SMILESCO.Cc1cn(-c2ccnc(N)c2N)cn1.Cc1cn(-c2ccnc(N)c2[N+](=O)[O-])cn1.Cc1cnc[nH]1.Nc1nccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C9H9N5O2.C9H11N5.C5H4ClN3O2.C4H6N2.CH4O/c1-6-4-13(5-12-6)7-2-3-11-9(10)8(7)14(15)16;1-6-4-14(5-13-6)7-2-3-12-9(11)8(7)10;6-3-1-2-8-5(7)4(3)9(10)11;1-4-2-5-3-6-4;1-2/h2-5H,1H3,(H2,10,11);2-5H,10H2,1H3,(H2,11,12);1-2H,(H2,7,8);2-3H,1H3,(H,5,6);2H,1H3
InChIKeyTTXQQDLRSDNQTQ-UHFFFAOYSA-N
XLogP3.36
TPSA313.58 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500696.13
LogP ≤ 53.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

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 4-chloro-3-nitropyridin-2-amine;methanol;5-methyl-1H-imidazole;4-(4-methylimidazol-1-yl)-3-nitropyridin-2-amine;4-(4-methylimidazol-1-yl)pyridine-2,3-diamine?
The IUPAC name of 4-chloro-3-nitropyridin-2-amine;methanol;5-methyl-1H-imidazole;4-(4-methylimidazol-1-yl)-3-nitropyridin-2-amine;4-(4-methylimidazol-1-yl)pyridine-2,3-diamine (CID 160985542) is 4-chloro-3-nitropyridin-2-amine;methanol;5-methyl-1H-imidazole;4-(4-methylimidazol-1-yl)-3-nitropyridin-2-amine;4-(4-methylimidazol-1-yl)pyridine-2,3-diamine.
What is the SMILES notation for 4-chloro-3-nitropyridin-2-amine;methanol;5-methyl-1H-imidazole;4-(4-methylimidazol-1-yl)-3-nitropyridin-2-amine;4-(4-methylimidazol-1-yl)pyridine-2,3-diamine?
The canonical SMILES for 4-chloro-3-nitropyridin-2-amine;methanol;5-methyl-1H-imidazole;4-(4-methylimidazol-1-yl)-3-nitropyridin-2-amine;4-(4-methylimidazol-1-yl)pyridine-2,3-diamine is CO.Cc1cn(-c2ccnc(N)c2N)cn1.Cc1cn(-c2ccnc(N)c2[N+](=O)[O-])cn1.Cc1cnc[nH]1.Nc1nccc(Cl)c1[N+](=O)[O-].
What is the InChIKey of 4-chloro-3-nitropyridin-2-amine;methanol;5-methyl-1H-imidazole;4-(4-methylimidazol-1-yl)-3-nitropyridin-2-amine;4-(4-methylimidazol-1-yl)pyridine-2,3-diamine?
The InChIKey is TTXQQDLRSDNQTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N5O2.C9H11N5.C5H4ClN3O2.C4H6N2.CH4O/c1-6-4-13(5-12-6)7-2-3-11-9(10)8(7)14(15)16;1-6-4-14(5-13-6)7-2-3-12-9(11)8(7)10;6-3-1-2-8-5(7)4(3)9(10)11;1-4-2-5-3-6-4;1-2/h2-5H,1H3,(H2,10,11);2-5H,10H2,1H3,(H2,11,12);1-2H,(H2,7,8);2-3H,1H3,(H,5,6);2H,1H3.
What are the key properties of 4-chloro-3-nitropyridin-2-amine;methanol;5-methyl-1H-imidazole;4-(4-methylimidazol-1-yl)-3-nitropyridin-2-amine;4-(4-methylimidazol-1-yl)pyridine-2,3-diamine?
4-chloro-3-nitropyridin-2-amine;methanol;5-methyl-1H-imidazole;4-(4-methylimidazol-1-yl)-3-nitropyridin-2-amine;4-(4-methylimidazol-1-yl)pyridine-2,3-diamine has a molecular weight of 696.13 g/mol, XLogP of 3.36, 4 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-nitropyridin-2-amine;methanol;5-methyl-1H-imidazole;4-(4-methylimidazol-1-yl)-3-nitropyridin-2-amine;4-(4-methylimidazol-1-yl)pyridine-2,3-diamine is sourced from PubChem (CID 160985542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).