1-(5-chloro-2-nitrophenyl)-3-(hydroxymethyl)-4,6-dioxo-5-prop-2-ynyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

C17H14ClN3O7 — CID 3727453

IUPAC1-(5-chloro-2-nitrophenyl)-3-(hydroxymethyl)-4,6-dioxo-5-prop-2-ynyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESC#CCN1C(=O)C2C(c3cc(Cl)ccc3[N+](=O)[O-])NC(CO)(C(=O)O)C2C1=O
InChIInChI=1S/C17H14ClN3O7/c1-2-5-20-14(23)11-12(15(20)24)17(7-22,16(25)26)19-13(11)9-6-8(18)3-4-10(9)21(27)28/h1,3-4,6,11-13,19,22H,5,7H2,(H,25,26)
InChIKeyLRICRWUKFATKRA-UHFFFAOYSA-N
MW407.77 g/mol
LogP-0.06
Rot. Bonds5

About 1-(5-chloro-2-nitrophenyl)-3-(hydroxymethyl)-4,6-dioxo-5-prop-2-ynyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

1-(5-chloro-2-nitrophenyl)-3-(hydroxymethyl)-4,6-dioxo-5-prop-2-ynyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3727453) has the molecular formula C17H14ClN3O7 and a molecular weight of 407.77 g/mol. Its IUPAC name is 1-(5-chloro-2-nitrophenyl)-3-(hydroxymethyl)-4,6-dioxo-5-prop-2-ynyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-(5-chloro-2-nitrophenyl)-3-(hydroxymethyl)-4,6-dioxo-5-prop-2-ynyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID3727453
Molecular FormulaC17H14ClN3O7
Molecular Weight407.77 g/mol
Exact Mass407.05
IUPAC Name1-(5-chloro-2-nitrophenyl)-3-(hydroxymethyl)-4,6-dioxo-5-prop-2-ynyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESC#CCN1C(=O)C2C(c3cc(Cl)ccc3[N+](=O)[O-])NC(CO)(C(=O)O)C2C1=O
InChIInChI=1S/C17H14ClN3O7/c1-2-5-20-14(23)11-12(15(20)24)17(7-22,16(25)26)19-13(11)9-6-8(18)3-4-10(9)21(27)28/h1,3-4,6,11-13,19,22H,5,7H2,(H,25,26)
InChIKeyLRICRWUKFATKRA-UHFFFAOYSA-N
XLogP-0.06
TPSA150.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.77
LogP ≤ 5-0.06
H-Bond Donors ≤ 53
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-nitrophenyl)-3-(hydroxymethyl)-4,6-dioxo-5-prop-2-ynyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The IUPAC name of 1-(5-chloro-2-nitrophenyl)-3-(hydroxymethyl)-4,6-dioxo-5-prop-2-ynyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3727453) is 1-(5-chloro-2-nitrophenyl)-3-(hydroxymethyl)-4,6-dioxo-5-prop-2-ynyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 1-(5-chloro-2-nitrophenyl)-3-(hydroxymethyl)-4,6-dioxo-5-prop-2-ynyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The canonical SMILES for 1-(5-chloro-2-nitrophenyl)-3-(hydroxymethyl)-4,6-dioxo-5-prop-2-ynyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is C#CCN1C(=O)C2C(c3cc(Cl)ccc3[N+](=O)[O-])NC(CO)(C(=O)O)C2C1=O.
What is the InChIKey of 1-(5-chloro-2-nitrophenyl)-3-(hydroxymethyl)-4,6-dioxo-5-prop-2-ynyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The InChIKey is LRICRWUKFATKRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O7/c1-2-5-20-14(23)11-12(15(20)24)17(7-22,16(25)26)19-13(11)9-6-8(18)3-4-10(9)21(27)28/h1,3-4,6,11-13,19,22H,5,7H2,(H,25,26).
What are the key properties of 1-(5-chloro-2-nitrophenyl)-3-(hydroxymethyl)-4,6-dioxo-5-prop-2-ynyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
1-(5-chloro-2-nitrophenyl)-3-(hydroxymethyl)-4,6-dioxo-5-prop-2-ynyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 407.77 g/mol, XLogP of -0.06, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-nitrophenyl)-3-(hydroxymethyl)-4,6-dioxo-5-prop-2-ynyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3727453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).