3-chloro-4-(3-chloro-2-nitrophenyl)-1H-pyrrole;3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde;phosphoric acid

C18H18Cl2N3O9P — CID 22149642

IUPAC3-chloro-4-(3-chloro-2-nitrophenyl)-1H-pyrrole;3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde;phosphoric acid
SMILESCc1ncc(CO)c(C=O)c1O.O=P(O)(O)O.O=[N+]([O-])c1c(Cl)cccc1-c1c[nH]cc1Cl
InChIInChI=1S/C10H6Cl2N2O2.C8H9NO3.H3O4P/c11-8-3-1-2-6(10(8)14(15)16)7-4-13-5-9(7)12;1-5-8(12)7(4-11)6(3-10)2-9-5;1-5(2,3)4/h1-5,13H;2,4,10,12H,3H2,1H3;(H3,1,2,3,4)
InChIKeyPVFMQHUSINNTDH-UHFFFAOYSA-N
MW522.23 g/mol
LogP3.37
Rot. Bonds4

About 3-chloro-4-(3-chloro-2-nitrophenyl)-1H-pyrrole;3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde;phosphoric acid

3-chloro-4-(3-chloro-2-nitrophenyl)-1H-pyrrole;3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde;phosphoric acid (PubChem CID 22149642) has the molecular formula C18H18Cl2N3O9P and a molecular weight of 522.23 g/mol. Its IUPAC name is 3-chloro-4-(3-chloro-2-nitrophenyl)-1H-pyrrole;3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde;phosphoric acid.

Molecular Properties

Compound Name3-chloro-4-(3-chloro-2-nitrophenyl)-1H-pyrrole;3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde;phosphoric acid
PubChem CID22149642
Molecular FormulaC18H18Cl2N3O9P
Molecular Weight522.23 g/mol
Exact Mass521.02
IUPAC Name3-chloro-4-(3-chloro-2-nitrophenyl)-1H-pyrrole;3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde;phosphoric acid
SMILESCc1ncc(CO)c(C=O)c1O.O=P(O)(O)O.O=[N+]([O-])c1c(Cl)cccc1-c1c[nH]cc1Cl
InChIInChI=1S/C10H6Cl2N2O2.C8H9NO3.H3O4P/c11-8-3-1-2-6(10(8)14(15)16)7-4-13-5-9(7)12;1-5-8(12)7(4-11)6(3-10)2-9-5;1-5(2,3)4/h1-5,13H;2,4,10,12H,3H2,1H3;(H3,1,2,3,4)
InChIKeyPVFMQHUSINNTDH-UHFFFAOYSA-N
XLogP3.37
TPSA207.11 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.23
LogP ≤ 53.37
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(3-chloro-2-nitrophenyl)-1H-pyrrole;3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde;phosphoric acid?
The IUPAC name of 3-chloro-4-(3-chloro-2-nitrophenyl)-1H-pyrrole;3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde;phosphoric acid (CID 22149642) is 3-chloro-4-(3-chloro-2-nitrophenyl)-1H-pyrrole;3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde;phosphoric acid.
What is the SMILES notation for 3-chloro-4-(3-chloro-2-nitrophenyl)-1H-pyrrole;3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde;phosphoric acid?
The canonical SMILES for 3-chloro-4-(3-chloro-2-nitrophenyl)-1H-pyrrole;3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde;phosphoric acid is Cc1ncc(CO)c(C=O)c1O.O=P(O)(O)O.O=[N+]([O-])c1c(Cl)cccc1-c1c[nH]cc1Cl.
What is the InChIKey of 3-chloro-4-(3-chloro-2-nitrophenyl)-1H-pyrrole;3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde;phosphoric acid?
The InChIKey is PVFMQHUSINNTDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6Cl2N2O2.C8H9NO3.H3O4P/c11-8-3-1-2-6(10(8)14(15)16)7-4-13-5-9(7)12;1-5-8(12)7(4-11)6(3-10)2-9-5;1-5(2,3)4/h1-5,13H;2,4,10,12H,3H2,1H3;(H3,1,2,3,4).
What are the key properties of 3-chloro-4-(3-chloro-2-nitrophenyl)-1H-pyrrole;3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde;phosphoric acid?
3-chloro-4-(3-chloro-2-nitrophenyl)-1H-pyrrole;3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde;phosphoric acid has a molecular weight of 522.23 g/mol, XLogP of 3.37, 4 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(3-chloro-2-nitrophenyl)-1H-pyrrole;3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde;phosphoric acid is sourced from PubChem (CID 22149642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).