methyl 4-(N-(3-chloropyrazin-2-yl)-2-nitroanilino)but-2-enoate

C15H13ClN4O4 — CID 74063179

IUPACmethyl 4-(N-(3-chloropyrazin-2-yl)-2-nitroanilino)but-2-enoate
SMILESCOC(=O)C=CCN(c1ccccc1[N+](=O)[O-])c1nccnc1Cl
InChIInChI=1S/C15H13ClN4O4/c1-24-13(21)7-4-10-19(15-14(16)17-8-9-18-15)11-5-2-3-6-12(11)20(22)23/h2-9H,10H2,1H3
InChIKeyMLYWKZFSQXSTID-UHFFFAOYSA-N
MW348.75 g/mol
LogP2.91
Rot. Bonds6

About methyl 4-(N-(3-chloropyrazin-2-yl)-2-nitroanilino)but-2-enoate

methyl 4-(N-(3-chloropyrazin-2-yl)-2-nitroanilino)but-2-enoate (PubChem CID 74063179) has the molecular formula C15H13ClN4O4 and a molecular weight of 348.75 g/mol. Its IUPAC name is methyl 4-(N-(3-chloropyrazin-2-yl)-2-nitroanilino)but-2-enoate.

Molecular Properties

Compound Namemethyl 4-(N-(3-chloropyrazin-2-yl)-2-nitroanilino)but-2-enoate
PubChem CID74063179
Molecular FormulaC15H13ClN4O4
Molecular Weight348.75 g/mol
Exact Mass348.06
IUPAC Namemethyl 4-(N-(3-chloropyrazin-2-yl)-2-nitroanilino)but-2-enoate
SMILESCOC(=O)C=CCN(c1ccccc1[N+](=O)[O-])c1nccnc1Cl
InChIInChI=1S/C15H13ClN4O4/c1-24-13(21)7-4-10-19(15-14(16)17-8-9-18-15)11-5-2-3-6-12(11)20(22)23/h2-9H,10H2,1H3
InChIKeyMLYWKZFSQXSTID-UHFFFAOYSA-N
XLogP2.91
TPSA98.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.75
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N-(methoxymethyl)-N-(2-nitrophenyl)pyrazin-2-amine;ethane
CID 91501943
tert-butyl 2-(N-(3-chloropyrazin-2-yl)-2-nitroanilino)acetate
CID 23565388
methyl N-(3-methylbut-2-enyl)-N-(2-nitrophenyl)carbamate
CID 16664371
N,N-bis(methoxymethyl)-2-nitroaniline
CID 142764651
(2-nitrophenyl)-propylcarbamic acid
CID 175264471
methyl (E)-3-(2-methyl-3-nitrophenyl)prop-2-enoate
CID 58288194
methyl 2-(2-nitrophenyl)acetate
CID 520464
2-nitro-N-phenyl-N-prop-2-enylaniline
CID 10967040
methyl (Z)-3-(2-chloro-3-pyridinyl)prop-2-enoate
CID 139622680
N'-(2-nitrophenyl)-N'-phenylpyridine-2-carbohydrazide
CID 86346568
methyl 4-(3-nitro-2-pyridinyl)but-3-enoate
CID 170500856
methyl (E)-3-(6-nitroquinolin-7-yl)prop-2-enoate
CID 58683750

Frequently Asked Questions

What is the IUPAC name of methyl 4-(N-(3-chloropyrazin-2-yl)-2-nitroanilino)but-2-enoate?
The IUPAC name of methyl 4-(N-(3-chloropyrazin-2-yl)-2-nitroanilino)but-2-enoate (CID 74063179) is methyl 4-(N-(3-chloropyrazin-2-yl)-2-nitroanilino)but-2-enoate.
What is the SMILES notation for methyl 4-(N-(3-chloropyrazin-2-yl)-2-nitroanilino)but-2-enoate?
The canonical SMILES for methyl 4-(N-(3-chloropyrazin-2-yl)-2-nitroanilino)but-2-enoate is COC(=O)C=CCN(c1ccccc1[N+](=O)[O-])c1nccnc1Cl.
What is the InChIKey of methyl 4-(N-(3-chloropyrazin-2-yl)-2-nitroanilino)but-2-enoate?
The InChIKey is MLYWKZFSQXSTID-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN4O4/c1-24-13(21)7-4-10-19(15-14(16)17-8-9-18-15)11-5-2-3-6-12(11)20(22)23/h2-9H,10H2,1H3.
What are the key properties of methyl 4-(N-(3-chloropyrazin-2-yl)-2-nitroanilino)but-2-enoate?
methyl 4-(N-(3-chloropyrazin-2-yl)-2-nitroanilino)but-2-enoate has a molecular weight of 348.75 g/mol, XLogP of 2.91, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(N-(3-chloropyrazin-2-yl)-2-nitroanilino)but-2-enoate is sourced from PubChem (CID 74063179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).