3-chloro-4-(3-chloro-2-nitrophenyl)-1H-pyrrole;(E)-6-oxohept-3-enedioic acid

C17H14Cl2N2O7 — CID 173187537

IUPAC3-chloro-4-(3-chloro-2-nitrophenyl)-1H-pyrrole;(E)-6-oxohept-3-enedioic acid
SMILESO=C(O)C/C=C/CC(=O)C(=O)O.O=[N+]([O-])c1c(Cl)cccc1-c1c[nH]cc1Cl
InChIInChI=1S/C10H6Cl2N2O2.C7H8O5/c11-8-3-1-2-6(10(8)14(15)16)7-4-13-5-9(7)12;8-5(7(11)12)3-1-2-4-6(9)10/h1-5,13H;1-2H,3-4H2,(H,9,10)(H,11,12)/b;2-1+
InChIKeyDEXHNWVNDCABGP-WLHGVMLRSA-N
MW429.21 g/mol
LogP3.96
Rot. Bonds7

About 3-chloro-4-(3-chloro-2-nitrophenyl)-1H-pyrrole;(E)-6-oxohept-3-enedioic acid

3-chloro-4-(3-chloro-2-nitrophenyl)-1H-pyrrole;(E)-6-oxohept-3-enedioic acid (PubChem CID 173187537) has the molecular formula C17H14Cl2N2O7 and a molecular weight of 429.21 g/mol. Its IUPAC name is 3-chloro-4-(3-chloro-2-nitrophenyl)-1H-pyrrole;(E)-6-oxohept-3-enedioic acid.

Molecular Properties

Compound Name3-chloro-4-(3-chloro-2-nitrophenyl)-1H-pyrrole;(E)-6-oxohept-3-enedioic acid
PubChem CID173187537
Molecular FormulaC17H14Cl2N2O7
Molecular Weight429.21 g/mol
Exact Mass428.02
IUPAC Name3-chloro-4-(3-chloro-2-nitrophenyl)-1H-pyrrole;(E)-6-oxohept-3-enedioic acid
SMILESO=C(O)C/C=C/CC(=O)C(=O)O.O=[N+]([O-])c1c(Cl)cccc1-c1c[nH]cc1Cl
InChIInChI=1S/C10H6Cl2N2O2.C7H8O5/c11-8-3-1-2-6(10(8)14(15)16)7-4-13-5-9(7)12;8-5(7(11)12)3-1-2-4-6(9)10/h1-5,13H;1-2H,3-4H2,(H,9,10)(H,11,12)/b;2-1+
InChIKeyDEXHNWVNDCABGP-WLHGVMLRSA-N
XLogP3.96
TPSA150.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.21
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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3-(3-chloro-2-nitrophenyl)-1H-pyrrole
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4-(3-chloro-2-nitrophenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(3-chloro-2-nitrophenyl)-1H-pyrrole;(E)-6-oxohept-3-enedioic acid?
The IUPAC name of 3-chloro-4-(3-chloro-2-nitrophenyl)-1H-pyrrole;(E)-6-oxohept-3-enedioic acid (CID 173187537) is 3-chloro-4-(3-chloro-2-nitrophenyl)-1H-pyrrole;(E)-6-oxohept-3-enedioic acid.
What is the SMILES notation for 3-chloro-4-(3-chloro-2-nitrophenyl)-1H-pyrrole;(E)-6-oxohept-3-enedioic acid?
The canonical SMILES for 3-chloro-4-(3-chloro-2-nitrophenyl)-1H-pyrrole;(E)-6-oxohept-3-enedioic acid is O=C(O)C/C=C/CC(=O)C(=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;(E)-6-oxohept-3-enedioic acid?
The InChIKey is DEXHNWVNDCABGP-WLHGVMLRSA-N. The full InChI is InChI=1S/C10H6Cl2N2O2.C7H8O5/c11-8-3-1-2-6(10(8)14(15)16)7-4-13-5-9(7)12;8-5(7(11)12)3-1-2-4-6(9)10/h1-5,13H;1-2H,3-4H2,(H,9,10)(H,11,12)/b;2-1+.
What are the key properties of 3-chloro-4-(3-chloro-2-nitrophenyl)-1H-pyrrole;(E)-6-oxohept-3-enedioic acid?
3-chloro-4-(3-chloro-2-nitrophenyl)-1H-pyrrole;(E)-6-oxohept-3-enedioic acid has a molecular weight of 429.21 g/mol, XLogP of 3.96, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(3-chloro-2-nitrophenyl)-1H-pyrrole;(E)-6-oxohept-3-enedioic acid is sourced from PubChem (CID 173187537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).