4-(2-chloro-5-nitroanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid

C15H19ClN4O5 — CID 18858489

IUPAC4-(2-chloro-5-nitroanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid
SMILESCN1CCN(C(CC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)C(=O)O)CC1
InChIInChI=1S/C15H19ClN4O5/c1-18-4-6-19(7-5-18)13(15(22)23)9-14(21)17-12-8-10(20(24)25)2-3-11(12)16/h2-3,8,13H,4-7,9H2,1H3,(H,17,21)(H,22,23)
InChIKeyCWCRUNAWROYBSG-UHFFFAOYSA-N
MW370.79 g/mol
LogP1.28
Rot. Bonds6

About 4-(2-chloro-5-nitroanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid

4-(2-chloro-5-nitroanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid (PubChem CID 18858489) has the molecular formula C15H19ClN4O5 and a molecular weight of 370.79 g/mol. Its IUPAC name is 4-(2-chloro-5-nitroanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(2-chloro-5-nitroanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid
PubChem CID18858489
Molecular FormulaC15H19ClN4O5
Molecular Weight370.79 g/mol
Exact Mass370.10
IUPAC Name4-(2-chloro-5-nitroanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid
SMILESCN1CCN(C(CC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)C(=O)O)CC1
InChIInChI=1S/C15H19ClN4O5/c1-18-4-6-19(7-5-18)13(15(22)23)9-14(21)17-12-8-10(20(24)25)2-3-11(12)16/h2-3,8,13H,4-7,9H2,1H3,(H,17,21)(H,22,23)
InChIKeyCWCRUNAWROYBSG-UHFFFAOYSA-N
XLogP1.28
TPSA116.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.79
LogP ≤ 51.28
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'}

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Related Compounds

(2S)-4-(2-methyl-5-nitroanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid
CID 7422227
N-(2-chloro-5-nitrophenyl)propanamide
CID 4280315
(2R)-4-(3-chloro-2-methylanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid
CID 7166314
(2S)-4-(5-chloro-2-methylanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid
CID 7422185
4-(2-chloro-5-nitroanilino)-4-oxo-2-(propylamino)butanoic acid
CID 18858481
3-(2-chloro-5-nitroanilino)-3-oxopropanoic acid
CID 62231127
4-(2-chloro-5-nitroanilino)-2-(2-hydroxypropylamino)-4-oxobutanoic acid
CID 18858499
N-(2-chloro-4-nitrophenyl)-2-(4-methylpiperazin-1-yl)acetamide
CID 2892723
2-[2-(2-chloro-5-nitroanilino)-2-oxoethyl]sulfanylacetic acid
CID 112682889
4-(2-chloro-5-nitroanilino)-2-(dodecylamino)-4-oxobutanoic acid
CID 18858500
N-(2-chloro-5-nitrophenyl)-2-(dimethylamino)acetamide
CID 11043415
[2-(2-chloro-5-nitroanilino)-2-oxoethyl]-trimethylazanium chloride
CID 11098862

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-5-nitroanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid?
The IUPAC name of 4-(2-chloro-5-nitroanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid (CID 18858489) is 4-(2-chloro-5-nitroanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid.
What is the SMILES notation for 4-(2-chloro-5-nitroanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid?
The canonical SMILES for 4-(2-chloro-5-nitroanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid is CN1CCN(C(CC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)C(=O)O)CC1.
What is the InChIKey of 4-(2-chloro-5-nitroanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid?
The InChIKey is CWCRUNAWROYBSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN4O5/c1-18-4-6-19(7-5-18)13(15(22)23)9-14(21)17-12-8-10(20(24)25)2-3-11(12)16/h2-3,8,13H,4-7,9H2,1H3,(H,17,21)(H,22,23).
What are the key properties of 4-(2-chloro-5-nitroanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid?
4-(2-chloro-5-nitroanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid has a molecular weight of 370.79 g/mol, XLogP of 1.28, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-5-nitroanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid is sourced from PubChem (CID 18858489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).