2-[5-(2-bromo-5-nitrophenyl)-1,3-dimethyl-2,4-dioxopyrrolo[3,4-d]pyrimidin-6-yl]acetamide

C16H14BrN5O5 — CID 4895134

IUPAC2-[5-(2-bromo-5-nitrophenyl)-1,3-dimethyl-2,4-dioxopyrrolo[3,4-d]pyrimidin-6-yl]acetamide
SMILESCn1c(=O)c2c(-c3cc([N+](=O)[O-])ccc3Br)n(CC(N)=O)cc2n(C)c1=O
InChIInChI=1S/C16H14BrN5O5/c1-19-11-6-21(7-12(18)23)14(13(11)15(24)20(2)16(19)25)9-5-8(22(26)27)3-4-10(9)17/h3-6H,7H2,1-2H3,(H2,18,23)
InChIKeyCDPAMJMAOCILHE-UHFFFAOYSA-N
MW436.22 g/mol
LogP0.86
Rot. Bonds4

About 2-[5-(2-bromo-5-nitrophenyl)-1,3-dimethyl-2,4-dioxopyrrolo[3,4-d]pyrimidin-6-yl]acetamide

2-[5-(2-bromo-5-nitrophenyl)-1,3-dimethyl-2,4-dioxopyrrolo[3,4-d]pyrimidin-6-yl]acetamide (PubChem CID 4895134) has the molecular formula C16H14BrN5O5 and a molecular weight of 436.22 g/mol. Its IUPAC name is 2-[5-(2-bromo-5-nitrophenyl)-1,3-dimethyl-2,4-dioxopyrrolo[3,4-d]pyrimidin-6-yl]acetamide.

Molecular Properties

Compound Name2-[5-(2-bromo-5-nitrophenyl)-1,3-dimethyl-2,4-dioxopyrrolo[3,4-d]pyrimidin-6-yl]acetamide
PubChem CID4895134
Molecular FormulaC16H14BrN5O5
Molecular Weight436.22 g/mol
Exact Mass435.02
IUPAC Name2-[5-(2-bromo-5-nitrophenyl)-1,3-dimethyl-2,4-dioxopyrrolo[3,4-d]pyrimidin-6-yl]acetamide
SMILESCn1c(=O)c2c(-c3cc([N+](=O)[O-])ccc3Br)n(CC(N)=O)cc2n(C)c1=O
InChIInChI=1S/C16H14BrN5O5/c1-19-11-6-21(7-12(18)23)14(13(11)15(24)20(2)16(19)25)9-5-8(22(26)27)3-4-10(9)17/h3-6H,7H2,1-2H3,(H2,18,23)
InChIKeyCDPAMJMAOCILHE-UHFFFAOYSA-N
XLogP0.86
TPSA135.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.22
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 2-[5-(2-bromo-5-nitrophenyl)-1,3-dimethyl-2,4-dioxopyrrolo[3,4-d]pyrimidin-6-yl]acetamide?
The IUPAC name of 2-[5-(2-bromo-5-nitrophenyl)-1,3-dimethyl-2,4-dioxopyrrolo[3,4-d]pyrimidin-6-yl]acetamide (CID 4895134) is 2-[5-(2-bromo-5-nitrophenyl)-1,3-dimethyl-2,4-dioxopyrrolo[3,4-d]pyrimidin-6-yl]acetamide.
What is the SMILES notation for 2-[5-(2-bromo-5-nitrophenyl)-1,3-dimethyl-2,4-dioxopyrrolo[3,4-d]pyrimidin-6-yl]acetamide?
The canonical SMILES for 2-[5-(2-bromo-5-nitrophenyl)-1,3-dimethyl-2,4-dioxopyrrolo[3,4-d]pyrimidin-6-yl]acetamide is Cn1c(=O)c2c(-c3cc([N+](=O)[O-])ccc3Br)n(CC(N)=O)cc2n(C)c1=O.
What is the InChIKey of 2-[5-(2-bromo-5-nitrophenyl)-1,3-dimethyl-2,4-dioxopyrrolo[3,4-d]pyrimidin-6-yl]acetamide?
The InChIKey is CDPAMJMAOCILHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN5O5/c1-19-11-6-21(7-12(18)23)14(13(11)15(24)20(2)16(19)25)9-5-8(22(26)27)3-4-10(9)17/h3-6H,7H2,1-2H3,(H2,18,23).
What are the key properties of 2-[5-(2-bromo-5-nitrophenyl)-1,3-dimethyl-2,4-dioxopyrrolo[3,4-d]pyrimidin-6-yl]acetamide?
2-[5-(2-bromo-5-nitrophenyl)-1,3-dimethyl-2,4-dioxopyrrolo[3,4-d]pyrimidin-6-yl]acetamide has a molecular weight of 436.22 g/mol, XLogP of 0.86, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-bromo-5-nitrophenyl)-1,3-dimethyl-2,4-dioxopyrrolo[3,4-d]pyrimidin-6-yl]acetamide is sourced from PubChem (CID 4895134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).