[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 1H-indazole-3-carboxylate

C16H11ClN4O5 — CID 2541117

IUPAC[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 1H-indazole-3-carboxylate
SMILESO=C(COC(=O)c1n[nH]c2ccccc12)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C16H11ClN4O5/c17-11-6-5-9(21(24)25)7-13(11)18-14(22)8-26-16(23)15-10-3-1-2-4-12(10)19-20-15/h1-7H,8H2,(H,18,22)(H,19,20)
InChIKeyCGDDVPZJXXBKGA-UHFFFAOYSA-N
MW374.74 g/mol
LogP2.92
Rot. Bonds5

About [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 1H-indazole-3-carboxylate

[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 1H-indazole-3-carboxylate (PubChem CID 2541117) has the molecular formula C16H11ClN4O5 and a molecular weight of 374.74 g/mol. Its IUPAC name is [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 1H-indazole-3-carboxylate.

Molecular Properties

Compound Name[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 1H-indazole-3-carboxylate
PubChem CID2541117
Molecular FormulaC16H11ClN4O5
Molecular Weight374.74 g/mol
Exact Mass374.04
IUPAC Name[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 1H-indazole-3-carboxylate
SMILESO=C(COC(=O)c1n[nH]c2ccccc12)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C16H11ClN4O5/c17-11-6-5-9(21(24)25)7-13(11)18-14(22)8-26-16(23)15-10-3-1-2-4-12(10)19-20-15/h1-7H,8H2,(H,18,22)(H,19,20)
InChIKeyCGDDVPZJXXBKGA-UHFFFAOYSA-N
XLogP2.92
TPSA127.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.74
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 1H-indazole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 1H-indazole-3-carboxylate
CID 35974949
[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 1H-indazole-3-carboxylate
CID 4676467
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 1H-indazole-3-carboxylate
CID 2540932
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 2484661
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 4-phenylbenzoate
CID 42963225
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 4-(1H-indol-3-yl)butanoate
CID 3485134
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 5-propan-2-yl-1H-pyrazole-4-carboxylate
CID 55665491
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 2,4-difluorobenzoate
CID 2349904
[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 4-nitrobenzoate
CID 7834952
3-(2-chloro-5-nitroanilino)-3-oxopropanoic acid
CID 62231127
dimethyl 2-[[2-(1H-indazole-3-carbonyloxy)acetyl]amino]benzene-1,4-dicarboxylate
CID 2534710
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 1H-indole-3-carboxylate
CID 7492898

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 1H-indazole-3-carboxylate?
The IUPAC name of [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 1H-indazole-3-carboxylate (CID 2541117) is [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 1H-indazole-3-carboxylate.
What is the SMILES notation for [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 1H-indazole-3-carboxylate?
The canonical SMILES for [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 1H-indazole-3-carboxylate is O=C(COC(=O)c1n[nH]c2ccccc12)Nc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 1H-indazole-3-carboxylate?
The InChIKey is CGDDVPZJXXBKGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN4O5/c17-11-6-5-9(21(24)25)7-13(11)18-14(22)8-26-16(23)15-10-3-1-2-4-12(10)19-20-15/h1-7H,8H2,(H,18,22)(H,19,20).
What are the key properties of [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 1H-indazole-3-carboxylate?
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 1H-indazole-3-carboxylate has a molecular weight of 374.74 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 1H-indazole-3-carboxylate is sourced from PubChem (CID 2541117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).