N-(4-chloro-2-nitrophenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide

C15H13ClN6O5 — CID 26921561

IUPACN-(4-chloro-2-nitrophenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
SMILESCn1c(=O)c2c(ncn2CC(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])n(C)c1=O
InChIInChI=1S/C15H13ClN6O5/c1-19-13-12(14(24)20(2)15(19)25)21(7-17-13)6-11(23)18-9-4-3-8(16)5-10(9)22(26)27/h3-5,7H,6H2,1-2H3,(H,18,23)
InChIKeyAPLOAUFXOAABQZ-UHFFFAOYSA-N
MW392.76 g/mol
LogP0.63
Rot. Bonds4

About N-(4-chloro-2-nitrophenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide

N-(4-chloro-2-nitrophenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide (PubChem CID 26921561) has the molecular formula C15H13ClN6O5 and a molecular weight of 392.76 g/mol. Its IUPAC name is N-(4-chloro-2-nitrophenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide.

Molecular Properties

Compound NameN-(4-chloro-2-nitrophenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
PubChem CID26921561
Molecular FormulaC15H13ClN6O5
Molecular Weight392.76 g/mol
Exact Mass392.06
IUPAC NameN-(4-chloro-2-nitrophenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
SMILESCn1c(=O)c2c(ncn2CC(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])n(C)c1=O
InChIInChI=1S/C15H13ClN6O5/c1-19-13-12(14(24)20(2)15(19)25)21(7-17-13)6-11(23)18-9-4-3-8(16)5-10(9)22(26)27/h3-5,7H,6H2,1-2H3,(H,18,23)
InChIKeyAPLOAUFXOAABQZ-UHFFFAOYSA-N
XLogP0.63
TPSA134.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.76
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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Related Compounds

[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 3961453
N-(2-chloro-4-fluorophenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 16552871
N-[4-chloro-2-(2-fluorobenzoyl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 3950814
N-(4-chloro-2-fluorophenyl)-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
CID 40723752
N-(5-chloro-2-methylphenyl)-3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide
CID 6494626
N-(4-chloro-2-nitrophenyl)-2-(3-methyl-4-nitropyrazol-1-yl)acetamide
CID 19522139
N-(2-cyanophenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 798673
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide
CID 5453466
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methyl-3-nitrophenyl)butanamide
CID 26737759
N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 26524655
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(5-fluoro-2-hydroxyphenyl)acetamide
CID 166187134
[3-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]-methyl-oxoazanium
CID 58312063

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-nitrophenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
The IUPAC name of N-(4-chloro-2-nitrophenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide (CID 26921561) is N-(4-chloro-2-nitrophenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide.
What is the SMILES notation for N-(4-chloro-2-nitrophenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
The canonical SMILES for N-(4-chloro-2-nitrophenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide is Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])n(C)c1=O.
What is the InChIKey of N-(4-chloro-2-nitrophenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
The InChIKey is APLOAUFXOAABQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN6O5/c1-19-13-12(14(24)20(2)15(19)25)21(7-17-13)6-11(23)18-9-4-3-8(16)5-10(9)22(26)27/h3-5,7H,6H2,1-2H3,(H,18,23).
What are the key properties of N-(4-chloro-2-nitrophenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
N-(4-chloro-2-nitrophenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide has a molecular weight of 392.76 g/mol, XLogP of 0.63, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-nitrophenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide is sourced from PubChem (CID 26921561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).